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PUBCHEM-ZINC05768928

 MMsINC code: MMs03381060
Type: Ionized
Formula: C13H8Cl2NO4-
SMILES:   Clc1cc(Cl)cnc1Oc1ccc(OCC(=O)[O-])cc1
InChI:   InChI=1/C13H9Cl2NO4/c14-8-5-11(15)13(16-6-8)20-10-3-1-9(2-4-10)19-7-12(17)18/h1-6H,7H2,(H,17,18)/p-1

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Potential Energy
Epot(MMFF94)=76.9514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.116 g/mol  logS: -3.99596  SlogP: 2.3094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529243  Sterimol/B1: 2.65393  Sterimol/B2: 3.16795  Sterimol/B3: 3.92325
  Sterimol/B4: 5.29701  Sterimol/L: 16.7498 
 
 Surface and Volume Properties
  Accessible surface: 524.705  Positive charged surface: 214.65  Negative charged surface: 310.055  Volume: 253.5
  Hydrophobic surface: 403.149  Hydrophilic surface: 121.556
 
 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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Parent related molecule:


MMs03381059
PUBCHEM-ZINC05768928