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PUBCHEM-ZINC03757132

 MMsINC code: MMs03071693
Type: Ionized
Formula: C19H15ClNO2-
SMILES:   Clc1cc2c(nc(cc2C(=O)[O-])-c2ccc(cc2)C(C)C)cc1
InChI:   InChI=1/C19H16ClNO2/c1-11(2)12-3-5-13(6-4-12)18-10-16(19(22)23)15-9-14(20)7-8-17(15)21-18/h3-11H,1-2H3,(H,22,23)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.787 g/mol  logS: -6.8371  SlogP: 4.0421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347847  Sterimol/B1: 2.49805  Sterimol/B2: 4.2551  Sterimol/B3: 5.04247
  Sterimol/B4: 5.18538  Sterimol/L: 17.6852 
 
 Surface and Volume Properties
  Accessible surface: 568.557  Positive charged surface: 266.312  Negative charged surface: 292.418  Volume: 306.125
  Hydrophobic surface: 430.701  Hydrophilic surface: 137.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03071692
PUBCHEM-ZINC03757132