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PUBCHEM-ZINC04700189

 MMsINC code: MMs03159886
Type: Neutral
Formula: C15H19N3O5
SMILES:   O(CC(=O)N1CCCCC1)CC(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H19N3O5/c19-14(16-12-4-6-13(7-5-12)18(21)22)10-23-11-15(20)17-8-2-1-3-9-17/h4-7H,1-3,8-11H2,(H,16,19)

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Potential Energy
Epot(MMFF94)=93.4541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.333 g/mol  logS: -3.34057  SlogP: 1.5624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214027  Sterimol/B1: 2.66981  Sterimol/B2: 3.3668  Sterimol/B3: 3.86157
  Sterimol/B4: 4.53412  Sterimol/L: 19.8418 
 
 Surface and Volume Properties
  Accessible surface: 583.466  Positive charged surface: 365.959  Negative charged surface: 217.507  Volume: 290.125
  Hydrophobic surface: 412.748  Hydrophilic surface: 170.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.