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PUBCHEM-ZINC06225653

 MMsINC code: MMs03620678
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)=82.7924 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: 0.0416244  Sterimol/B1: 2.69916  Sterimol/B2: 2.76469  Sterimol/B3: 3.38339
  Sterimol/B4: 4.72549  Sterimol/L: 15.5372 
 
 Surface and Volume Properties
  Accessible surface: 447.901  Positive charged surface: 213.659  Negative charged surface: 234.242  Volume: 212.875
  Hydrophobic surface: 170.564  Hydrophilic surface: 277.337
 
 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


MMs03620679
PUBCHEM-ZINC06225653