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CHEMBRIDGE-ZINC02906306

 MMsINC code: MMs00740368
Type: Neutral
Formula: C17H19NO5
SMILES:   O(CCCCOc1ccccc1OC)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C17H19NO5/c1-21-16-10-4-5-11-17(16)23-13-7-6-12-22-15-9-3-2-8-14(15)18(19)20/h2-5,8-11H,6-7,12-13H2,1H3

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Potential Energy
Epot(MMFF94)=100.093 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: 0.00770586  Sterimol/B1: 2.37505  Sterimol/B2: 2.37943  Sterimol/B3: 2.55524
  Sterimol/B4: 7.40911  Sterimol/L: 18.3592 
 
 Surface and Volume Properties
  Accessible surface: 601.946  Positive charged surface: 378.623  Negative charged surface: 223.323  Volume: 300.25
  Hydrophobic surface: 512.027  Hydrophilic surface: 89.919
 
 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.