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CHEMBRIDGE-ZINC02880428

 MMsINC code: MMs00733478
Type: Neutral
Formula: C13H18N2O3
SMILES:   O(CCCN1CCCC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H18N2O3/c16-15(17)12-4-6-13(7-5-12)18-11-3-10-14-8-1-2-9-14/h4-7H,1-3,8-11H2

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Potential Energy
Epot(MMFF94)=54.9336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.298 g/mol  logS: -2.87753  SlogP: 2.4595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273859  Sterimol/B1: 2.80554  Sterimol/B2: 2.87326  Sterimol/B3: 3.31398
  Sterimol/B4: 4.74901  Sterimol/L: 17.3102 
 
 Surface and Volume Properties
  Accessible surface: 504.308  Positive charged surface: 323.769  Negative charged surface: 180.538  Volume: 245.875
  Hydrophobic surface: 410.838  Hydrophilic surface: 93.47
 
 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


MMs00733479
CHEMBRIDGE-ZINC02880428