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PEAKDALE-ZINC04272309

 MMsINC code: MMs02616153
Type: Neutral
Formula: C13H25NO2
SMILES:   OC1CC(CCC1C(NC(=O)CC)(C)C)C
InChI:   InChI=1/C13H25NO2/c1-5-12(16)14-13(3,4)10-7-6-9(2)8-11(10)15/h9-11,15H,5-8H2,1-4H3,(H,14,16)/t9-,10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=46.1024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.348 g/mol  logS: -2.28504  SlogP: 2.0883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905632  Sterimol/B1: 3.08292  Sterimol/B2: 3.52412  Sterimol/B3: 3.62945
  Sterimol/B4: 4.94044  Sterimol/L: 14.7226 
 
 Surface and Volume Properties
  Accessible surface: 463.761  Positive charged surface: 355.724  Negative charged surface: 108.038  Volume: 245.125
  Hydrophobic surface: 335.426  Hydrophilic surface: 128.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.