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OAKWOOD-ZINC02566826

 MMsINC code: MMs02546310
Type: Neutral
Formula: C10H14N2O4
SMILES:   O(C(=O)c1n(cc([N+](=O)[O-])c1)C)C(C)(C)C
InChI:   InChI=1/C10H14N2O4/c1-10(2,3)16-9(13)8-5-7(12(14)15)6-11(8)4/h5-6H,1-4H3

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Potential Energy
Epot(MMFF94)=55.5856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.232 g/mol  logS: -2.02862  SlogP: 2.2478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820101  Sterimol/B1: 2.37666  Sterimol/B2: 3.04083  Sterimol/B3: 4.87255
  Sterimol/B4: 5.40635  Sterimol/L: 13.5452 
 
 Surface and Volume Properties
  Accessible surface: 432.375  Positive charged surface: 242.649  Negative charged surface: 189.726  Volume: 211.25
  Hydrophobic surface: 250.108  Hydrophilic surface: 182.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.