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PUBCHEM-ZINC05785357

 MMsINC code: MMs03385238
Type: Neutral
Formula: C13H14N2O7
SMILES:   O1CC(O)C(O)C(O)C1On1c2cc([N+](=O)[O-])ccc2cc1
InChI:   InChI=1/C13H14N2O7/c16-10-6-21-13(12(18)11(10)17)22-14-4-3-7-1-2-8(15(19)20)5-9(7)14/h1-5,10-13,16-18H,6H2/t10-,11+,12+,13+/m1/s1

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Potential Energy
Epot(MMFF94)=95.6058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.262 g/mol  logS: -2.05639  SlogP: -0.5829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369223  Sterimol/B1: 2.96409  Sterimol/B2: 3.08969  Sterimol/B3: 3.45092
  Sterimol/B4: 6.50086  Sterimol/L: 15.4466 
 
 Surface and Volume Properties
  Accessible surface: 507.524  Positive charged surface: 272.458  Negative charged surface: 228.681  Volume: 255.375
  Hydrophobic surface: 270.446  Hydrophilic surface: 237.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.