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PUBCHEM-ZINC00399172

 MMsINC code: MMs02675062
Type: Neutral
Formula: C14H13ClN2O4
SMILES:   Clc1cc(NC(Oc2ccncc2)=O)c(OC)cc1OC
InChI:   InChI=1/C14H13ClN2O4/c1-19-12-8-13(20-2)11(7-10(12)15)17-14(18)21-9-3-5-16-6-4-9/h3-8H,1-2H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.721 g/mol  logS: -2.97303  SlogP: 3.3631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547836  Sterimol/B1: 2.57177  Sterimol/B2: 3.70712  Sterimol/B3: 4.02226
  Sterimol/B4: 8.48374  Sterimol/L: 15.98 
 
 Surface and Volume Properties
  Accessible surface: 536.3  Positive charged surface: 373.598  Negative charged surface: 162.703  Volume: 266.875
  Hydrophobic surface: 460.266  Hydrophilic surface: 76.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.