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PUBCHEM-ZINC04684369

 MMsINC code: MMs03156126
Type: Neutral
Formula: C16H19N3O5
SMILES:   O1CCCC1CNc1ccc(N2C(=O)C(CC2=O)C)cc1[N+](=O)[O-]
InChI:   InChI=1/C16H19N3O5/c1-10-7-15(20)18(16(10)21)11-4-5-13(14(8-11)19(22)23)17-9-12-3-2-6-24-12/h4-5,8,10,12,17H,2-3,6-7,9H2,1H3/t10-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=99.3149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.344 g/mol  logS: -3.26445  SlogP: 2.0851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397338  Sterimol/B1: 2.11997  Sterimol/B2: 3.13351  Sterimol/B3: 3.98384
  Sterimol/B4: 7.69461  Sterimol/L: 17.4073 
 
 Surface and Volume Properties
  Accessible surface: 576.576  Positive charged surface: 355.509  Negative charged surface: 221.067  Volume: 298.625
  Hydrophobic surface: 393.895  Hydrophilic surface: 182.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.