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PUBCHEM-ZINC02002589

 MMsINC code: MMs02844373
Type: Neutral
Formula: C13H8Cl2O5
SMILES:   Clc1c(Cl)c(OCC(O)=O)ccc1C(=O)c1occc1
InChI:   InChI=1/C13H8Cl2O5/c14-11-7(13(18)9-2-1-5-19-9)3-4-8(12(11)15)20-6-10(16)17/h1-5H,6H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.108 g/mol  logS: -4.72406  SlogP: 3.2808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00457698  Sterimol/B1: 2.25906  Sterimol/B2: 2.48852  Sterimol/B3: 3.31947
  Sterimol/B4: 7.13354  Sterimol/L: 15.6967 
 
 Surface and Volume Properties
  Accessible surface: 495.53  Positive charged surface: 211.699  Negative charged surface: 283.831  Volume: 248.875
  Hydrophobic surface: 360.975  Hydrophilic surface: 134.555
 
 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


MMs02844374
PUBCHEM-ZINC02002589