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CHEMBRIDGE-ZINC02890469

 MMsINC code: MMs00736588
Type: Neutral
Formula: C9H6ClNO3
SMILES:   Clc1cc(C#N)c(OCC(O)=O)cc1
InChI:   InChI=1/C9H6ClNO3/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-3H,5H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.604 g/mol  logS: -2.51632  SlogP: 1.67508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109524  Sterimol/B1: 2.37466  Sterimol/B2: 2.37544  Sterimol/B3: 2.53736
  Sterimol/B4: 7.15533  Sterimol/L: 13.2758 
 
 Surface and Volume Properties
  Accessible surface: 395.642  Positive charged surface: 178.486  Negative charged surface: 217.156  Volume: 178.75
  Hydrophobic surface: 213.857  Hydrophilic surface: 181.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00736589
CHEMBRIDGE-ZINC02890469