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PUBCHEM-ZINC06016302

 MMsINC code: MMs03492220
Type: Neutral
Formula: C17H29NO2
SMILES:   OC=1CC(CC(=O)C=1/C(/NC(CC)C)=C/CCC)(C)C
InChI:   InChI=1/C17H29NO2/c1-6-8-9-13(18-12(3)7-2)16-14(19)10-17(4,5)11-15(16)20/h9,12,18-19H,6-8,10-11H2,1-5H3/b13-9-/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=63.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.424 g/mol  logS: -3.48857  SlogP: 4.2597  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.184313  Sterimol/B1: 2.28927  Sterimol/B2: 3.1716  Sterimol/B3: 4.85547
  Sterimol/B4: 8.59268  Sterimol/L: 13.645 
 
 Surface and Volume Properties
  Accessible surface: 545.885  Positive charged surface: 382.183  Negative charged surface: 163.701  Volume: 308.5
  Hydrophobic surface: 396.743  Hydrophilic surface: 149.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.