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CHEMBRIDGE-ZINC00469790

 MMsINC code: MMs00626356
Type: Neutral
Formula: C15H14ClNO5
SMILES:   Clc1cc(cc(OC)c1OCc1cc([N+](=O)[O-])ccc1)CO
InChI:   InChI=1/C15H14ClNO5/c1-21-14-7-11(8-18)6-13(16)15(14)22-9-10-3-2-4-12(5-10)17(19)20/h2-7,18H,8-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.732 g/mol  logS: -4.54908  SlogP: 3.8609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208557  Sterimol/B1: 2.44215  Sterimol/B2: 2.67514  Sterimol/B3: 3.00733
  Sterimol/B4: 8.10231  Sterimol/L: 16.6922 
 
 Surface and Volume Properties
  Accessible surface: 544.205  Positive charged surface: 293.312  Negative charged surface: 250.893  Volume: 279.25
  Hydrophobic surface: 384.414  Hydrophilic surface: 159.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.