CLOGP
Calculation of hydrophobicity as Log P(o/w)
+-----------------------------------------------------------------------------+
| SMILES: CC(C(=O)Cl)c1ccc(cc1)N2Cc3ccccc3C2=O |
| ISOC-ID: AZ---------a-aaa-aa----Za-aaaaa----- |
| FRAG-ID: ___1__1_1____________2__________2__2 |
| H-COUNT: 31___________11__11____2__1111______ |
| RING 1: _____________________A_AA_____A_A___ |
| RING 2: ________________________a_aaaaa_____ |
| RING 3: ___________a_aaa_aa_________________ |
+-----------------------------------------------------------------------------+
+----------+------+----------------------------------------+----------+-------+
| Class | Type | Log(P) Contribution Description | Comment | Value |
+----------+------+----------------------------------------+----------+-------+
|FRAGMENT | # 1 | --> ZC(Cl)=O |MISSING | 0.000|
|FRAGMENT | # 2 | Amide |MEASURED | -1.000|
|ISOLATING |CARBON| 3 Aliphatic isolating carbon(s) | | 0.585|
|ISOLATING |CARBON| 12 Aromatic isolating carbon(s) | | 1.560|
|EXFRAGMENT|BRANCH| 1 Non-halogen, polar group branch(es) | (Group) | -0.220|
|EXFRAGMENT|HYDROG| 14 Hydrogen(s) on isolating carbons | | 3.178|
|EXFRAGMENT|BONDS | 2 chain and 1 alicyclic (net) |(COMBINED)| -0.330|
+----------+------+----------------------------------------+----------+-------+
|RESULT | v355 |INVALID due to missing fragment value | CLOGP | 3.773|
+----------+------+----------------------------------------+----------+-------+
React: list of electronically active fragments
+---------+---------+----------+---------+---------+
| Frag No.| Ring No.| type | sigma | rho |
+---------+---------+----------+---------+---------+
| 2 | 2 | attached | 0.510 | 0.270 |
| 2 | 3 | attached | 0.000 | 0.000 |
+---------+---------+----------+---------+---------+
Pact: list potential electronic activity
+----+----+--------+----+----+--------+----+-------+
|frag|ring| sigma |frag|ring| rho |dist| value |
+----+----+--------+----+----+--------+----+-------+
+----+----+--------+----+----+--------+----+-------+