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NCID-ZINC02042176

 MMsINC code: MMs02379201
Type: Neutral
Formula: C15H20N2O4
SMILES:   O=[N+]([O-])c1c2c(cc([N+](=O)[O-])c1C)C(CC2(CC)C)(C)C
InChI:   InChI=1/C15H20N2O4/c1-6-15(5)8-14(3,4)10-7-11(16(18)19)9(2)13(12(10)15)17(20)21/h7H,6,8H2,1-5H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=118.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.335 g/mol  logS: -6.74948  SlogP: 4.16042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189437  Sterimol/B1: 2.75861  Sterimol/B2: 3.19604  Sterimol/B3: 4.55405
  Sterimol/B4: 7.03605  Sterimol/L: 11.9251 
 
 Surface and Volume Properties
  Accessible surface: 472.735  Positive charged surface: 241.794  Negative charged surface: 230.941  Volume: 273.375
  Hydrophobic surface: 276.831  Hydrophilic surface: 195.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.