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CHEMBRIDGE-ZINC02860943

 MMsINC code: MMs00728338
Type: Ionized
Formula: C17H15ClNO3-
SMILES:   Clc1cc(CNc2cc(ccc2)C(=O)[O-])c(OCC=C)cc1
InChI:   InChI=1/C17H16ClNO3/c1-2-8-22-16-7-6-14(18)9-13(16)11-19-15-5-3-4-12(10-15)17(20)21/h2-7,9-10,19H,1,8,11H2,(H,20,21)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.764 g/mol  logS: -4.45999  SlogP: 3.1468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117418  Sterimol/B1: 2.46259  Sterimol/B2: 4.07101  Sterimol/B3: 4.73375
  Sterimol/B4: 11.2121  Sterimol/L: 14.5401 
 
 Surface and Volume Properties
  Accessible surface: 582.203  Positive charged surface: 278.506  Negative charged surface: 303.697  Volume: 296.375
  Hydrophobic surface: 415.9  Hydrophilic surface: 166.303
 
 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:


MMs00728337
CHEMBRIDGE-ZINC02860943