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CHEMBRIDGE-ZINC04280090

 MMsINC code: MMs00767460
Type: Neutral
Formula: C15H19N3O5
SMILES:   OC(=O)C(NC1CCCC1)CC(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H19N3O5/c19-14(17-11-6-3-7-12(8-11)18(22)23)9-13(15(20)21)16-10-4-1-2-5-10/h3,6-8,10,13,16H,1-2,4-5,9H2,(H,17,19)(H,20,21)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=79.6199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.333 g/mol  logS: -2.97782  SlogP: 1.9088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030238  Sterimol/B1: 2.67555  Sterimol/B2: 2.74127  Sterimol/B3: 3.23563
  Sterimol/B4: 7.87053  Sterimol/L: 16.9966 
 
 Surface and Volume Properties
  Accessible surface: 557.468  Positive charged surface: 337.591  Negative charged surface: 219.876  Volume: 291.25
  Hydrophobic surface: 355.014  Hydrophilic surface: 202.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.