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AURORAFEINCHEMIE-ZINC04023243

 MMsINC code: MMs00460786
Type: Neutral
Formula: C11H18N2O2
SMILES:   O=C1N2C(CCC2)C(=O)NC1CC(C)C
InChI:   InChI=1/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.277 g/mol  logS: -2.09033  SlogP: 0.5219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106503  Sterimol/B1: 2.53846  Sterimol/B2: 3.83375  Sterimol/B3: 4.41285
  Sterimol/B4: 4.61982  Sterimol/L: 12.9999 
 
 Surface and Volume Properties
  Accessible surface: 422.518  Positive charged surface: 303.252  Negative charged surface: 119.266  Volume: 210.125
  Hydrophobic surface: 291.573  Hydrophilic surface: 130.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.