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KEYORGANICS-ZINC04110415

 MMsINC code: MMs02124918
Type: Neutral
Formula: C8H10N2O4
SMILES:   OC(=O)c1[nH]cc(CCC)c1[N+](=O)[O-]
InChI:   InChI=1/C8H10N2O4/c1-2-3-5-4-9-6(8(11)12)7(5)10(13)14/h4,9H,2-3H2,1H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=17.8037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.178 g/mol  logS: -1.93156  SlogP: 1.57357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702318  Sterimol/B1: 2.42216  Sterimol/B2: 3.53709  Sterimol/B3: 4.15417
  Sterimol/B4: 4.38375  Sterimol/L: 12.4032 
 
 Surface and Volume Properties
  Accessible surface: 379.971  Positive charged surface: 210.207  Negative charged surface: 169.764  Volume: 171.25
  Hydrophobic surface: 143.01  Hydrophilic surface: 236.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs02124919
KEYORGANICS-ZINC04110415