Calculating...

Profiling...PID: 8625

Total of 92 structures in file

Calculating simple properties

Calculating Andrews binding energy

Calculating bits in fingerprint

Calculating number of chiral centres

Calculating clogp and cmr

WARNING some errors calculating cmr

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: 92
Minimum value: 1
Maximum value: 2
Mean: 1.17391
Standard deviation: 0.379035
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Property: Negatively charged groups

Number of values: 92
Minimum value: 0
Maximum value: 1
Mean: 0.0108696
Standard deviation: 0.103689
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Property: Rotatable bonds

Number of values: 92
Minimum value: 4
Maximum value: 7
Mean: 5.45652
Standard deviation: 0.852274
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Property: Aromatic rings

Number of values: 92
Minimum value: 2
Maximum value: 4
Mean: 2.88043
Standard deviation: 0.586856
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Property: H-bond donors

Number of values: 92
Minimum value: 0
Maximum value: 2
Mean: 0.076087
Standard deviation: 0.303376
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Property: H-bond acceptors

Number of values: 92
Minimum value: 2
Maximum value: 7
Mean: 2.78261
Standard deviation: 0.998108
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Property: Molecular Weight

Number of values: 92
Minimum value: 287.42
Maximum value: 497.58
Mean: 400.42
Standard deviation: 46.9075
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Property: Percentage ratio of rotatable bonds : total bonds

Number of values: 92
Minimum value: 13
Maximum value: 25
Mean: 17.2717
Standard deviation: 2.3364
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Property: Number of heavy (non-hydrogen) atoms

Number of values: 92
Minimum value: 20
Maximum value: 35
Mean: 28
Standard deviation: 3.42624
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Property: Andrews binding energy

Number of values: 92
Minimum value: 10.099998
Maximum value: 27.549999
Mean: 17.3321
Standard deviation: 3.58429
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Property: Complexity (number of bits set)

Number of values: 92
Minimum value: 209
Maximum value: 345
Mean: 258.141
Standard deviation: 29.9556
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Property: Number of potential chiral centres

Number of values: 92
Minimum value: 0
Maximum value: 1
Mean: 0.0217391
Standard deviation: 0.145831
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Property: Calculated log P

Number of values: 92
Minimum value: -1.102
Maximum value: 6.993
Mean: 4.47693
Standard deviation: 1.30885
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Property: Calculated Molar Refractivity

Number of values: 91
Minimum value: 8.294
Maximum value: 14.487
Mean: 11.516
Standard deviation: 1.26669
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Time taken: Real: 45.94 sec. User: 24.16 sec. System: 1.78 sec.