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NCID-ZINC01593841

 MMsINC code: MMs02248238
Type: Neutral
Formula: C10H8N2O8
SMILES:   O(C(=O)C)c1c([N+](=O)[O-])cc(OC(=O)C)cc1[N+](=O)[O-]
InChI:   InChI=1/C10H8N2O8/c1-5(13)19-7-3-8(11(15)16)10(20-6(2)14)9(4-7)12(17)18/h3-4H,1-2H3

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Potential Energy
Epot(MMFF94)=83.8566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.18 g/mol  logS: -3.67238  SlogP: 1.3536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322424  Sterimol/B1: 3.11433  Sterimol/B2: 3.22171  Sterimol/B3: 5.33319
  Sterimol/B4: 5.35947  Sterimol/L: 14.1108 
 
 Surface and Volume Properties
  Accessible surface: 457.889  Positive charged surface: 188.866  Negative charged surface: 269.023  Volume: 216.125
  Hydrophobic surface: 247.864  Hydrophilic surface: 210.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.