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ACROSORGANICS-ZINC00164954

 MMsINC code: MMs00006335
Type: Neutral
Formula: C9H6ClNO2
SMILES:   Clc1cc2cc([nH]c2cc1)C(O)=O
InChI:   InChI=1/C9H6ClNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.4709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.605 g/mol  logS: -2.53139  SlogP: 2.5195  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.32886e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0982  Sterimol/B3: 3.15877
  Sterimol/B4: 4.73853  Sterimol/L: 12.6772 
 
 Surface and Volume Properties
  Accessible surface: 364.301  Positive charged surface: 154.867  Negative charged surface: 203.622  Volume: 163.75
  Hydrophobic surface: 235.601  Hydrophilic surface: 128.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00006336
ACROSORGANICS-ZINC00164954