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PUBCHEM-ZINC05488608

 MMsINC code: MMs03283999
Type: Ionized
Formula: C12H9ClNO2-
SMILES:   Clc1nc2c(cc(cc2C)C)c(c1)C(=O)[O-]
InChI:   InChI=1/C12H10ClNO2/c1-6-3-7(2)11-8(4-6)9(12(15)16)5-10(13)14-11/h3-5H,1-2H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.662 g/mol  logS: -3.88321  SlogP: 1.86854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307557  Sterimol/B1: 2.52535  Sterimol/B2: 2.66041  Sterimol/B3: 3.19475
  Sterimol/B4: 6.65224  Sterimol/L: 11.2815 
 
 Surface and Volume Properties
  Accessible surface: 420.812  Positive charged surface: 179.4  Negative charged surface: 236.37  Volume: 208.125
  Hydrophobic surface: 319.789  Hydrophilic surface: 101.023
 
 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:


MMs03283998
PUBCHEM-ZINC05488608