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CHEMBRIDGE-ZINC04201507

 MMsINC code: MMs00766330
Type: Ionized
Formula: C18H17ClNO3-
SMILES:   Clc1cc(NC(=O)c2ccc(cc2)C(C)(C)C)c(cc1)C(=O)[O-]
InChI:   InChI=1/C18H18ClNO3/c1-18(2,3)12-6-4-11(5-7-12)16(21)20-15-10-13(19)8-9-14(15)17(22)23/h4-10H,1-3H3,(H,20,21)(H,22,23)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.791 g/mol  logS: -6.33859  SlogP: 3.2533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355035  Sterimol/B1: 2.13715  Sterimol/B2: 4.82008  Sterimol/B3: 4.85436
  Sterimol/B4: 5.19299  Sterimol/L: 16.7268 
 
 Surface and Volume Properties
  Accessible surface: 561.131  Positive charged surface: 279.792  Negative charged surface: 281.339  Volume: 310.625
  Hydrophobic surface: 410.927  Hydrophilic surface: 150.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00766329
CHEMBRIDGE-ZINC04201507