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NCID-ZINC01640081

 MMsINC code: MMs02282173
Type: Neutral
Formula: C16H20N2O6
SMILES:   O(C(=O)C1N(CCC1)C(OC(C)(C)C)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H20N2O6/c1-16(2,3)24-15(20)17-10-4-5-13(17)14(19)23-12-8-6-11(7-9-12)18(21)22/h6-9,13H,4-5,10H2,1-3H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=101.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.344 g/mol  logS: -4.19868  SlogP: 2.8997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100505  Sterimol/B1: 2.5373  Sterimol/B2: 2.72457  Sterimol/B3: 4.84071
  Sterimol/B4: 8.29153  Sterimol/L: 15.4167 
 
 Surface and Volume Properties
  Accessible surface: 588.031  Positive charged surface: 354.839  Negative charged surface: 233.192  Volume: 305.625
  Hydrophobic surface: 426.765  Hydrophilic surface: 161.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.