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ACROSORGANICS-ZINC02522848

 MMsINC code: MMs00013916
Type: Neutral
Formula: C9H7ClO3
SMILES:   ClC(=O)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C9H7ClO3/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.605 g/mol  logS: -2.89276  SlogP: 1.8522  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00926012  Sterimol/B1: 2.37456  Sterimol/B2: 2.37555  Sterimol/B3: 3.48147
  Sterimol/B4: 4.10527  Sterimol/L: 13.1105 
 
 Surface and Volume Properties
  Accessible surface: 376.908  Positive charged surface: 187.394  Negative charged surface: 189.513  Volume: 170.125
  Hydrophobic surface: 225.989  Hydrophilic surface: 150.919
 
 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.