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CHEMBRIDGE-ZINC04872637

 MMsINC code: MMs00808096
Type: Neutral
Formula: C17H20N2O6
SMILES:   O1C2(CC(OCC2)(C)C)C(CC1=O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H20N2O6/c1-16(2)10-17(7-8-24-16)13(9-14(20)25-17)15(21)18-11-3-5-12(6-4-11)19(22)23/h3-6,13H,7-10H2,1-2H3,(H,18,21)/t13-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=104.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.355 g/mol  logS: -3.92205  SlogP: 2.4242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122589  Sterimol/B1: 2.28572  Sterimol/B2: 3.02874  Sterimol/B3: 4.61338
  Sterimol/B4: 8.36979  Sterimol/L: 14.8909 
 
 Surface and Volume Properties
  Accessible surface: 551.046  Positive charged surface: 307.935  Negative charged surface: 243.111  Volume: 306.375
  Hydrophobic surface: 347.054  Hydrophilic surface: 203.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.