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PUBCHEM-ZINC03757112

 MMsINC code: MMs03071669
Type: Ionized
Formula: C13H9ClNO2-
SMILES:   Clc1cc2c(nc(cc2C(=O)[O-])C2CC2)cc1
InChI:   InChI=1/C13H10ClNO2/c14-8-3-4-11-9(5-8)10(13(16)17)6-12(15-11)7-1-2-7/h3-7H,1-2H2,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.673 g/mol  logS: -3.55245  SlogP: 2.1291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397817  Sterimol/B1: 2.55813  Sterimol/B2: 2.93804  Sterimol/B3: 3.06103
  Sterimol/B4: 7.52453  Sterimol/L: 13.6011 
 
 Surface and Volume Properties
  Accessible surface: 441.617  Positive charged surface: 195.78  Negative charged surface: 240.331  Volume: 218.5
  Hydrophobic surface: 305.754  Hydrophilic surface: 135.863
 
 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:


MMs03071668
PUBCHEM-ZINC03757112