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ASINEX-ZINC03898629

 MMsINC code: MMs00292700
Type: Neutral
Formula: C12H16N2O6
SMILES:   O1C(C)C(O)C(O)C(O)C1Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H16N2O6/c1-6-9(15)10(16)11(17)12(20-6)13-7-2-4-8(5-3-7)14(18)19/h2-6,9-13,15-17H,1H3/t6-,9+,10-,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=115.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.268 g/mol  logS: -1.86337  SlogP: -0.1658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709191  Sterimol/B1: 2.12445  Sterimol/B2: 3.43365  Sterimol/B3: 3.46654
  Sterimol/B4: 6.3812  Sterimol/L: 14.8229 
 
 Surface and Volume Properties
  Accessible surface: 472.575  Positive charged surface: 262.257  Negative charged surface: 210.318  Volume: 242.125
  Hydrophobic surface: 228.513  Hydrophilic surface: 244.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.