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PUBCHEM-ZINC02003720

 MMsINC code: MMs02845001
Type: Neutral
Formula: C12H12Cl2O4
SMILES:   Clc1c(Cl)c(OCC(O)=O)ccc1C(=O)CCC
InChI:   InChI=1/C12H12Cl2O4/c1-2-3-8(15)7-4-5-9(12(14)11(7)13)18-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.13 g/mol  logS: -3.92894  SlogP: 3.4396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140533  Sterimol/B1: 2.20696  Sterimol/B2: 2.37571  Sterimol/B3: 2.37625
  Sterimol/B4: 6.88095  Sterimol/L: 16.368 
 
 Surface and Volume Properties
  Accessible surface: 494.358  Positive charged surface: 261.017  Negative charged surface: 233.341  Volume: 242.375
  Hydrophobic surface: 343.181  Hydrophilic surface: 151.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02845002
PUBCHEM-ZINC02003720