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ENAMINE-ZINC05109283

 MMsINC code: MMs01586929
Type: Neutral
Formula: C14H18N2O4
SMILES:   O(C(C(=O)NC1CCCC1)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H18N2O4/c1-10(14(17)15-11-6-2-3-7-11)20-13-9-5-4-8-12(13)16(18)19/h4-5,8-11H,2-3,6-7H2,1H3,(H,15,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=81.6146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.308 g/mol  logS: -3.68119  SlogP: 2.4209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900355  Sterimol/B1: 2.4136  Sterimol/B2: 2.80294  Sterimol/B3: 5.52264
  Sterimol/B4: 6.24264  Sterimol/L: 15.2509 
 
 Surface and Volume Properties
  Accessible surface: 516.208  Positive charged surface: 307.111  Negative charged surface: 209.097  Volume: 262.625
  Hydrophobic surface: 391.181  Hydrophilic surface: 125.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.