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PUBCHEM-ZINC05331262

 MMsINC code: MMs03241668
Type: Neutral
Formula: C9H10N2O5
SMILES:   Oc1cc([N+](=O)[O-])c(N)cc1CCC(O)=O
InChI:   InChI=1/C9H10N2O5/c10-6-3-5(1-2-9(13)14)8(12)4-7(6)11(15)16/h3-4,12H,1-2,10H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=50.6155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.188 g/mol  logS: -1.44683  SlogP: 0.89977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571377  Sterimol/B1: 2.76506  Sterimol/B2: 3.06335  Sterimol/B3: 3.22433
  Sterimol/B4: 5.19117  Sterimol/L: 13.6469 
 
 Surface and Volume Properties
  Accessible surface: 397.828  Positive charged surface: 210.747  Negative charged surface: 187.081  Volume: 187
  Hydrophobic surface: 136.069  Hydrophilic surface: 261.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03241669
PUBCHEM-ZINC05331262