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CHEMBRIDGE-ZINC02985121

 MMsINC code: MMs00745762
Type: Neutral
Formula: C17H19NO5
SMILES:   O(CCCOc1ccc([N+](=O)[O-])cc1)c1ccccc1OCC
InChI:   InChI=1/C17H19NO5/c1-2-21-16-6-3-4-7-17(16)23-13-5-12-22-15-10-8-14(9-11-15)18(19)20/h3-4,6-11H,2,5,12-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.341 g/mol  logS: -4.64957  SlogP: 3.8414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00770076  Sterimol/B1: 1.969  Sterimol/B2: 2.37759  Sterimol/B3: 2.37996
  Sterimol/B4: 8.54418  Sterimol/L: 19.3722 
 
 Surface and Volume Properties
  Accessible surface: 608.295  Positive charged surface: 357.261  Negative charged surface: 251.035  Volume: 302.375
  Hydrophobic surface: 486.87  Hydrophilic surface: 121.425
 
 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.