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OAKWOOD-ZINC00373415

 MMsINC code: MMs02542884
Type: Neutral
Formula: C12H8Cl2O3
SMILES:   Clc1cccc(Cl)c1OCc1oc(cc1)C=O
InChI:   InChI=1/C12H8Cl2O3/c13-10-2-1-3-11(14)12(10)16-7-9-5-4-8(6-15)17-9/h1-6H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.099 g/mol  logS: -4.58234  SlogP: 4.2443  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0188863  Sterimol/B1: 2.46971  Sterimol/B2: 2.90269  Sterimol/B3: 4.54993
  Sterimol/B4: 4.92961  Sterimol/L: 14.5257 
 
 Surface and Volume Properties
  Accessible surface: 459.81  Positive charged surface: 199.846  Negative charged surface: 259.964  Volume: 226.25
  Hydrophobic surface: 370.182  Hydrophilic surface: 89.628
 
 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.