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CHEMBRIDGE-ZINC02906232

 MMsINC code: MMs00740360
Type: Neutral
Formula: C16H17NO5
SMILES:   O(CCCOc1ccccc1OC)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C16H17NO5/c1-20-15-9-4-5-10-16(15)22-12-6-11-21-14-8-3-2-7-13(14)17(18)19/h2-5,7-10H,6,11-12H2,1H3

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Potential Energy
Epot(MMFF94)=100.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.314 g/mol  logS: -4.32236  SlogP: 3.4513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00775506  Sterimol/B1: 2.37807  Sterimol/B2: 2.3788  Sterimol/B3: 2.62085
  Sterimol/B4: 7.30907  Sterimol/L: 17.0572 
 
 Surface and Volume Properties
  Accessible surface: 568.904  Positive charged surface: 344.517  Negative charged surface: 224.387  Volume: 282.125
  Hydrophobic surface: 477.074  Hydrophilic surface: 91.83
 
 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.