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PUBCHEM-ZINC00397739

 MMsINC code: MMs02674302
Type: Neutral
Formula: C15H15ClN2O4
SMILES:   Clc1cc(NC(OCc2ccncc2)=O)c(OC)cc1OC
InChI:   InChI=1/C15H15ClN2O4/c1-20-13-8-14(21-2)12(7-11(13)16)18-15(19)22-9-10-3-5-17-6-4-10/h3-8H,9H2,1-2H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.748 g/mol  logS: -3.0086  SlogP: 3.7673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351643  Sterimol/B1: 2.52212  Sterimol/B2: 3.3658  Sterimol/B3: 3.74434
  Sterimol/B4: 8.67227  Sterimol/L: 17.6719 
 
 Surface and Volume Properties
  Accessible surface: 571.665  Positive charged surface: 402.549  Negative charged surface: 169.116  Volume: 288.5
  Hydrophobic surface: 485.412  Hydrophilic surface: 86.253
 
 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.