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PUBCHEM-ZINC02002589

 MMsINC code: MMs02844374
Type: Ionized
Formula: C13H7Cl2O5-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.1 g/mol  logS: -4.98451  SlogP: 1.9461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874556  Sterimol/B1: 2.44319  Sterimol/B2: 3.47191  Sterimol/B3: 4.61333
  Sterimol/B4: 5.31534  Sterimol/L: 15.6949 
 
 Surface and Volume Properties
  Accessible surface: 500.051  Positive charged surface: 179.118  Negative charged surface: 320.932  Volume: 248.875
  Hydrophobic surface: 361.492  Hydrophilic surface: 138.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs02844373
PUBCHEM-ZINC02002589