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OAKWOOD-ZINC04269488

 MMsINC code: MMs02550725
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-/m1/s1

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Potential Energy
Epot(MMFF94)=82.9307 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: 0.0510365  Sterimol/B1: 2.43866  Sterimol/B2: 2.89867  Sterimol/B3: 3.64332
  Sterimol/B4: 4.97923  Sterimol/L: 15.1747 
 
 Surface and Volume Properties
  Accessible surface: 450.1  Positive charged surface: 206.253  Negative charged surface: 243.847  Volume: 213.5
  Hydrophobic surface: 167.922  Hydrophilic surface: 282.178
 
 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


MMs02550726
OAKWOOD-ZINC04269488