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CHEMBRIDGE-ZINC02985744

 MMsINC code: MMs00746066
Type: Neutral
Formula: C15H15NO5
SMILES:   O(CCOc1ccc(OC)cc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H15NO5/c1-19-12-6-8-13(9-7-12)20-10-11-21-15-5-3-2-4-14(15)16(17)18/h2-9H,10-11H2,1H3

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Potential Energy
Epot(MMFF94)=98.4665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.287 g/mol  logS: -4.12059  SlogP: 3.0612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425271  Sterimol/B1: 2.47691  Sterimol/B2: 3.67466  Sterimol/B3: 4.27316
  Sterimol/B4: 5.0854  Sterimol/L: 18.0067 
 
 Surface and Volume Properties
  Accessible surface: 538.62  Positive charged surface: 323.597  Negative charged surface: 215.023  Volume: 265.625
  Hydrophobic surface: 449.001  Hydrophilic surface: 89.619
 
 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.