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OAKWOOD-ZINC04269490

 MMsINC code: MMs02550727
Type: Neutral
Formula: C10H10N2O7
SMILES:   OC(C(O)C(O)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H10N2O7/c13-7(8(14)10(16)17)9(15)11-5-1-3-6(4-2-5)12(18)19/h1-4,7-8,13-14H,(H,11,15)(H,16,17)/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=81.0334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.197 g/mol  logS: -1.96796  SlogP: -0.6603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481157  Sterimol/B1: 2.5571  Sterimol/B2: 2.63196  Sterimol/B3: 3.94488
  Sterimol/B4: 4.81182  Sterimol/L: 15.2379 
 
 Surface and Volume Properties
  Accessible surface: 452.804  Positive charged surface: 209.542  Negative charged surface: 243.262  Volume: 213.625
  Hydrophobic surface: 169.982  Hydrophilic surface: 282.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02550728
OAKWOOD-ZINC04269490