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PUBCHEM-ZINC01766850

 MMsINC code: MMs02820292
Type: Ionized
Formula: C11H9ClNO2-
SMILES:   Clc1n(c2c(cccc2)c1C(=O)[O-])CC
InChI:   InChI=1/C11H10ClNO2/c1-2-13-8-6-4-3-5-7(8)9(10(13)12)11(14)15/h3-6H,2H2,1H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.651 g/mol  logS: -3.1714  SlogP: 1.9445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722728  Sterimol/B1: 2.09267  Sterimol/B2: 3.40106  Sterimol/B3: 4.50314
  Sterimol/B4: 6.27143  Sterimol/L: 10.7041 
 
 Surface and Volume Properties
  Accessible surface: 391.454  Positive charged surface: 172.695  Negative charged surface: 213.044  Volume: 195.875
  Hydrophobic surface: 285.113  Hydrophilic surface: 106.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02820291
PUBCHEM-ZINC01766850