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CHEMBRIDGE-ZINC03878483

 MMsINC code: MMs00755903
Type: Neutral
Formula: C12H16N2O6
SMILES:   O1C(Nc2ccc([N+](=O)[O-])cc2)C(O)C(O)CC1CO
InChI:   InChI=1/C12H16N2O6/c15-6-9-5-10(16)11(17)12(20-9)13-7-1-3-8(4-2-7)14(18)19/h1-4,9-13,15-17H,5-6H2/t9-,10-,11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=89.2345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.268 g/mol  logS: -1.73793  SlogP: -0.1642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929096  Sterimol/B1: 2.8943  Sterimol/B2: 3.80559  Sterimol/B3: 4.51142
  Sterimol/B4: 5.06392  Sterimol/L: 14.5366 
 
 Surface and Volume Properties
  Accessible surface: 492.938  Positive charged surface: 299.018  Negative charged surface: 193.921  Volume: 245.375
  Hydrophobic surface: 259.134  Hydrophilic surface: 233.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.