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OAKWOOD-ZINC00373374

 MMsINC code: MMs02542871
Type: Neutral
Formula: C12H8Cl2O3
SMILES:   Clc1cc(OCc2oc(cc2)C=O)ccc1Cl
InChI:   InChI=1/C12H8Cl2O3/c13-11-4-3-8(5-12(11)14)16-7-10-2-1-9(6-15)17-10/h1-6H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.833 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: 0.0680846  Sterimol/B1: 2.44206  Sterimol/B2: 3.49909  Sterimol/B3: 4.28007
  Sterimol/B4: 6.03358  Sterimol/L: 15.7344 
 
 Surface and Volume Properties
  Accessible surface: 471.374  Positive charged surface: 199.916  Negative charged surface: 271.458  Volume: 224
  Hydrophobic surface: 380.386  Hydrophilic surface: 90.988
 
 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.