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PUBCHEM-ZINC00335980

 MMsINC code: MMs02657761
Type: Neutral
Formula: C7H6ClNO2
SMILES:   Clc1ncc(OC(=O)C)cc1
InChI:   InChI=1/C7H6ClNO2/c1-5(10)11-6-2-3-7(8)9-4-6/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.583 g/mol  logS: -1.52581  SlogP: 1.6603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442462  Sterimol/B1: 2.5735  Sterimol/B2: 3.02046  Sterimol/B3: 3.35852
  Sterimol/B4: 3.87872  Sterimol/L: 12.0516 
 
 Surface and Volume Properties
  Accessible surface: 348.446  Positive charged surface: 168.663  Negative charged surface: 179.783  Volume: 145.25
  Hydrophobic surface: 279.674  Hydrophilic surface: 68.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.