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PUBCHEM-ZINC05998849

 MMsINC code: MMs03482875
Type: Neutral
Formula: C9H8Cl2O4
SMILES:   Clc1cc(OC)c(Cl)cc1OCC(O)=O
InChI:   InChI=1/C9H8Cl2O4/c1-14-7-2-6(11)8(3-5(7)10)15-4-9(12)13/h2-3H,4H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.065 g/mol  logS: -2.95006  SlogP: 2.4654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129423  Sterimol/B1: 2.37521  Sterimol/B2: 2.37566  Sterimol/B3: 4.91958
  Sterimol/B4: 5.27203  Sterimol/L: 14.3361 
 
 Surface and Volume Properties
  Accessible surface: 434.219  Positive charged surface: 220.153  Negative charged surface: 214.066  Volume: 198
  Hydrophobic surface: 321.967  Hydrophilic surface: 112.252
 
 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


MMs03482876
PUBCHEM-ZINC05998849