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CHEMBRIDGE-ZINC04902298

 MMsINC code: MMs00809850
Type: Neutral
Formula: C21H28ClNO2
SMILES:   Clc1cc(C)c(OCCCC(=O)NC23CC4CC(C2)CC(C3)C4)cc1
InChI:   InChI=1/C21H28ClNO2/c1-14-7-18(22)4-5-19(14)25-6-2-3-20(24)23-21-11-15-8-16(12-21)10-17(9-15)13-21/h4-5,7,15-17H,2-3,6,8-13H2,1H3,(H,23,24)/t15-,16+,17-,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.913 g/mol  logS: -5.41276  SlogP: 4.89242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389965  Sterimol/B1: 2.03086  Sterimol/B2: 3.62262  Sterimol/B3: 3.62763
  Sterimol/B4: 6.71409  Sterimol/L: 19.9809 
 
 Surface and Volume Properties
  Accessible surface: 640.98  Positive charged surface: 438.661  Negative charged surface: 202.319  Volume: 354.25
  Hydrophobic surface: 611.558  Hydrophilic surface: 29.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.