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NCID-ZINC02041947

 MMsINC code: MMs02379151
Type: Neutral
Formula: C15H20N2O4
SMILES:   O=[N+]([O-])c1c2c(cc([N+](=O)[O-])c1CC)C(CCC2(C)C)C
InChI:   InChI=1/C15H20N2O4/c1-5-10-12(16(18)19)8-11-9(2)6-7-15(3,4)13(11)14(10)17(20)21/h8-9H,5-7H2,1-4H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=146.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.335 g/mol  logS: -6.74948  SlogP: 4.24027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138378  Sterimol/B1: 2.60799  Sterimol/B2: 4.10404  Sterimol/B3: 4.14957
  Sterimol/B4: 6.08742  Sterimol/L: 12.1175 
 
 Surface and Volume Properties
  Accessible surface: 465.29  Positive charged surface: 253.917  Negative charged surface: 211.373  Volume: 269.625
  Hydrophobic surface: 287.436  Hydrophilic surface: 177.854
 
 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.