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PUBCHEM-ZINC06883317

 MMsINC code: MMs03887391
Type: Neutral
Formula: C11H10N2O5
SMILES:   OC(=O)C1CC1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H10N2O5/c14-10(8-5-9(8)11(15)16)12-6-1-3-7(4-2-6)13(17)18/h1-4,8-9H,5H2,(H,12,14)(H,15,16)/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=56.3895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.21 g/mol  logS: -2.23661  SlogP: 1.254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348472  Sterimol/B1: 2.53018  Sterimol/B2: 2.9196  Sterimol/B3: 3.67923
  Sterimol/B4: 5.20586  Sterimol/L: 15.9872 
 
 Surface and Volume Properties
  Accessible surface: 457.112  Positive charged surface: 217.494  Negative charged surface: 239.618  Volume: 212.125
  Hydrophobic surface: 215.533  Hydrophilic surface: 241.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03887392
PUBCHEM-ZINC06883317