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PUBCHEM-ZINC02578441

 MMsINC code: MMs02903809
Type: Neutral
Formula: C13H7Cl5O4
SMILES:   Clc1c(OCc2oc(cc2)C(OC)=O)c(Cl)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C13H7Cl5O4/c1-20-13(19)6-3-2-5(22-6)4-21-12-10(17)8(15)7(14)9(16)11(12)18/h2-3H,4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.46 g/mol  logS: -7.16083  SlogP: 6.1786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159643  Sterimol/B1: 2.51623  Sterimol/B2: 3.02656  Sterimol/B3: 3.82183
  Sterimol/B4: 6.26146  Sterimol/L: 16.9822 
 
 Surface and Volume Properties
  Accessible surface: 567.372  Positive charged surface: 214.734  Negative charged surface: 352.638  Volume: 296
  Hydrophobic surface: 500.546  Hydrophilic surface: 66.826
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.