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CHEMBRIDGE-ZINC04856049

 MMsINC code: MMs00803554
Type: Neutral
Formula: C17H15ClN2O4
SMILES:   Clc1cc(cc(OC)c1OCC#C)CNc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H15ClN2O4/c1-3-7-24-17-15(18)8-12(9-16(17)23-2)11-19-13-5-4-6-14(10-13)20(21)22/h1,4-6,8-10,19H,7,11H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.77 g/mol  logS: -5.49317  SlogP: 4.14731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744346  Sterimol/B1: 2.31959  Sterimol/B2: 4.04149  Sterimol/B3: 4.9217
  Sterimol/B4: 8.36276  Sterimol/L: 19.5794 
 
 Surface and Volume Properties
  Accessible surface: 617.054  Positive charged surface: 296.789  Negative charged surface: 320.265  Volume: 314
  Hydrophobic surface: 477.22  Hydrophilic surface: 139.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.