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OAKWOOD-ZINC02505971

 MMsINC code: MMs02543749
Type: Neutral
Formula: C12H9ClO3
SMILES:   Clc1cc(OCc2oc(cc2)C=O)ccc1
InChI:   InChI=1/C12H9ClO3/c13-9-2-1-3-10(6-9)15-8-12-5-4-11(7-14)16-12/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.654 g/mol  logS: -3.84805  SlogP: 3.5909  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0697567  Sterimol/B1: 2.55422  Sterimol/B2: 3.62013  Sterimol/B3: 4.15586
  Sterimol/B4: 5.92281  Sterimol/L: 14.5232 
 
 Surface and Volume Properties
  Accessible surface: 453.561  Positive charged surface: 213.574  Negative charged surface: 239.988  Volume: 210.625
  Hydrophobic surface: 362.844  Hydrophilic surface: 90.717
 
 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.