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ENAMINE-ZINC03227274

 MMsINC code: MMs01316949
Type: Neutral
Formula: C9H8N2O6
SMILES:   Oc1ccc(cc1[N+](=O)[O-])C(=O)NCC(O)=O
InChI:   InChI=1/C9H8N2O6/c12-7-2-1-5(3-6(7)11(16)17)9(15)10-4-8(13)14/h1-3,12H,4H2,(H,10,15)(H,13,14)

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Potential Energy
Epot(MMFF94)=59.2115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.171 g/mol  logS: -1.95513  SlogP: 0.1148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00801613  Sterimol/B1: 2.23558  Sterimol/B2: 2.51343  Sterimol/B3: 3.13718
  Sterimol/B4: 5.47491  Sterimol/L: 14.5902 
 
 Surface and Volume Properties
  Accessible surface: 416.342  Positive charged surface: 204.536  Negative charged surface: 211.807  Volume: 190.5
  Hydrophobic surface: 147.529  Hydrophilic surface: 268.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01316950
ENAMINE-ZINC03227274