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PUBCHEM-ZINC00407499

 MMsINC code: MMs02677523
Type: Neutral
Formula: C14H13Cl2NO3
SMILES:   Clc1c(Oc2ccc(OC)cc2)c(Cl)c([n+]([O-])c1C)C
InChI:   InChI=1/C14H13Cl2NO3/c1-8-12(15)14(13(16)9(2)17(8)18)20-11-6-4-10(19-3)5-7-11/h4-7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.168 g/mol  logS: -4.38848  SlogP: 4.04454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176645  Sterimol/B1: 2.32117  Sterimol/B2: 3.23133  Sterimol/B3: 5.28765
  Sterimol/B4: 7.20367  Sterimol/L: 13.7472 
 
 Surface and Volume Properties
  Accessible surface: 505.355  Positive charged surface: 260.193  Negative charged surface: 245.161  Volume: 266.125
  Hydrophobic surface: 467.176  Hydrophilic surface: 38.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.