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CHEMBRIDGE-ZINC02906388

 MMsINC code: MMs00740382
Type: Neutral
Formula: C17H19NO5
SMILES:   O(CCCCOc1ccc(OC)cc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H19NO5/c1-21-15-8-10-17(11-9-15)23-13-3-2-12-22-16-6-4-14(5-7-16)18(19)20/h4-11H,2-3,12-13H2,1H3

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Potential Energy
Epot(MMFF94)=89.6388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.341 g/mol  logS: -4.52413  SlogP: 3.8414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00628077  Sterimol/B1: 2.37461  Sterimol/B2: 2.37987  Sterimol/B3: 2.83853
  Sterimol/B4: 5.86282  Sterimol/L: 22.0488 
 
 Surface and Volume Properties
  Accessible surface: 605.729  Positive charged surface: 370.25  Negative charged surface: 235.479  Volume: 301.375
  Hydrophobic surface: 501.078  Hydrophilic surface: 104.651
 
 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.