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CHEMBRIDGE-ZINC00454570

 MMsINC code: MMs00620160
Type: Neutral
Formula: C15H12ClNO5
SMILES:   Clc1cc(cc(OC)c1OCc1ccc([N+](=O)[O-])cc1)C=O
InChI:   InChI=1/C15H12ClNO5/c1-21-14-7-11(8-18)6-13(16)15(14)22-9-10-2-4-12(5-3-10)17(19)20/h2-8H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.716 g/mol  logS: -4.78417  SlogP: 3.9147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0169634  Sterimol/B1: 2.35038  Sterimol/B2: 2.40632  Sterimol/B3: 3.004
  Sterimol/B4: 8.21392  Sterimol/L: 16.6525 
 
 Surface and Volume Properties
  Accessible surface: 531.643  Positive charged surface: 270.071  Negative charged surface: 261.572  Volume: 274.75
  Hydrophobic surface: 372.39  Hydrophilic surface: 159.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.