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CHEMBRIDGE-ZINC05023399

 MMsINC code: MMs00828266
Type: Neutral
Formula: C13H18N2O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Nc1ccc(OC)cc1[N+](=O)[O-]
InChI:   InChI=1/C13H18N2O8/c1-22-6-2-3-7(8(4-6)15(20)21)14-13-12(19)11(18)10(17)9(5-16)23-13/h2-4,9-14,16-19H,5H2,1H3/t9-,10+,11+,12+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=137.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.293 g/mol  logS: -1.384  SlogP: -1.1848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167629  Sterimol/B1: 3.84348  Sterimol/B2: 4.47915  Sterimol/B3: 5.60778
  Sterimol/B4: 5.62805  Sterimol/L: 14.826 
 
 Surface and Volume Properties
  Accessible surface: 532.749  Positive charged surface: 357.219  Negative charged surface: 175.531  Volume: 273.5
  Hydrophobic surface: 276.987  Hydrophilic surface: 255.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.