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PUBCHEM-ZINC04557172

 MMsINC code: MMs03133814
Type: Neutral
Formula: C14H18N2O8
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-5-3-2-4-8(9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11+,12+,13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=123.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.304 g/mol  logS: -1.97001  SlogP: -1.0827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156396  Sterimol/B1: 2.33324  Sterimol/B2: 2.41696  Sterimol/B3: 4.98259
  Sterimol/B4: 8.82229  Sterimol/L: 13.0488 
 
 Surface and Volume Properties
  Accessible surface: 533.133  Positive charged surface: 334.051  Negative charged surface: 199.082  Volume: 289.5
  Hydrophobic surface: 320.337  Hydrophilic surface: 212.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.