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CHEMBRIDGE-ZINC02906118

 MMsINC code: MMs00740345
Type: Neutral
Formula: C17H19NO5
SMILES:   O(CCCCOc1ccc(OC)cc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C17H19NO5/c1-21-14-8-10-15(11-9-14)22-12-4-5-13-23-17-7-3-2-6-16(17)18(19)20/h2-3,6-11H,4-5,12-13H2,1H3

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Potential Energy
Epot(MMFF94)=93.4673 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: 0.00700193  Sterimol/B1: 2.37524  Sterimol/B2: 2.3805  Sterimol/B3: 3.76169
  Sterimol/B4: 6.03447  Sterimol/L: 20.4007 
 
 Surface and Volume Properties
  Accessible surface: 601.166  Positive charged surface: 375.55  Negative charged surface: 225.615  Volume: 300.875
  Hydrophobic surface: 506.733  Hydrophilic surface: 94.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.