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PUBCHEM-ZINC03757640

 MMsINC code: MMs03072219
Type: Ionized
Formula: C19H15ClNO2-
SMILES:   Clc1c2c(nc(cc2C(=O)[O-])-c2ccc(cc2C)C)c(cc1)C
InChI:   InChI=1/C19H16ClNO2/c1-10-4-6-13(12(3)8-10)16-9-14(19(22)23)17-15(20)7-5-11(2)18(17)21-16/h4-9H,1-3H3,(H,22,23)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.787 g/mol  logS: -6.44105  SlogP: 3.84396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086262  Sterimol/B1: 2.93903  Sterimol/B2: 4.38731  Sterimol/B3: 5.07714
  Sterimol/B4: 6.06681  Sterimol/L: 15.2196 
 
 Surface and Volume Properties
  Accessible surface: 549.967  Positive charged surface: 258.441  Negative charged surface: 283.162  Volume: 306.625
  Hydrophobic surface: 465.953  Hydrophilic surface: 84.014
 
 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:


MMs03072218
PUBCHEM-ZINC03757640