Applying selection criteria for following properties:

Property: chiral_centres Maximum value: 0

Property: ClogP Minimum value: 0 Maximum value: 5

Initial number of structures: 92

Final number of structures: 53

Now for the profile ...


Total of 53 structures in file

Calculating statistics and graphs


Positively charged groups

Negatively charged groups

Rotatable bonds

Aromatic rings

H-bond donors

H-bond acceptors

Molecular Weight

Percentage ratio of rotatable bonds : total bonds

Number of heavy (non-hydrogen) atoms

Andrews binding energy

Complexity (number of bits set)

Number of potential chiral centres

Calculated log P

Calculated Molar Refractivity


Property: Positively charged groups

Number of values: 53
Minimum value: 1
Maximum value: 2
Mean: 1.16981
Standard deviation: 0.375467
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Property: Negatively charged groups

Number of values: 53
Minimum value: 0
Maximum value: 0
Mean: 0
Standard deviation: 0
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Property: Rotatable bonds

Number of values: 53
Minimum value: 4
Maximum value: 7
Mean: 5.26415
Standard deviation: 0.872017
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Property: Aromatic rings

Number of values: 53
Minimum value: 2
Maximum value: 4
Mean: 2.69811
Standard deviation: 0.60141
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Property: H-bond donors

Number of values: 53
Minimum value: 0
Maximum value: 2
Mean: 0.132075
Standard deviation: 0.390343
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Property: H-bond acceptors

Number of values: 53
Minimum value: 2
Maximum value: 7
Mean: 3.0566
Standard deviation: 1.0355
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Property: Molecular Weight

Number of values: 53
Minimum value: 287.42
Maximum value: 494.61
Mean: 385.416
Standard deviation: 47.53
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Property: Percentage ratio of rotatable bonds : total bonds

Number of values: 53
Minimum value: 13
Maximum value: 25
Mean: 17.434
Standard deviation: 2.52915
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Property: Number of heavy (non-hydrogen) atoms

Number of values: 53
Minimum value: 20
Maximum value: 33
Mean: 26.8868
Standard deviation: 3.4568
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Property: Andrews binding energy

Number of values: 53
Minimum value: 10.099998
Maximum value: 27.549999
Mean: 17.0557
Standard deviation: 3.79526
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Property: Complexity (number of bits set)

Number of values: 53
Minimum value: 209
Maximum value: 332
Mean: 255.868
Standard deviation: 30.9473
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Property: Number of potential chiral centres

Number of values: 53
Minimum value: 0
Maximum value: 0
Mean: 0
Standard deviation: 0
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Property: Calculated log P

Number of values: 53
Minimum value: 1.158
Maximum value: 4.984
Mean: 3.77338
Standard deviation: 0.851746
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Property: Calculated Molar Refractivity

Number of values: 53
Minimum value: 8.294
Maximum value: 13.370
Mean: 11.043
Standard deviation: 1.27417
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Click here to save comma-delimited data file

Click here to cluster structures


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