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ENAMINE-ZINC02733970

 MMsINC code: MMs01287045
Type: Tautomer
Formula: C16H24N2O3
SMILES:   O1C(CN(CC1C)C1CCN(CC1)C(=O)c1occc1)C
InChI:   InChI=1/C16H24N2O3/c1-12-10-18(11-13(2)21-12)14-5-7-17(8-6-14)16(19)15-4-3-9-20-15/h3-4,9,12-14H,5-8,10-11H2,1-2H3/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=80.8575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.379 g/mol  logS: -2.57276  SlogP: 1.9934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798161  Sterimol/B1: 2.29088  Sterimol/B2: 3.38763  Sterimol/B3: 3.81538
  Sterimol/B4: 7.07396  Sterimol/L: 15.3725 
 
 Surface and Volume Properties
  Accessible surface: 535.9  Positive charged surface: 378.766  Negative charged surface: 157.134  Volume: 290
  Hydrophobic surface: 445.968  Hydrophilic surface: 89.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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MMs01287044
ENAMINE-ZINC02733970