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NCID-ZINC01561043

 MMsINC code: MMs02223287
Type: Neutral
Formula: C14H25NO2
SMILES:   O(C(C)C)C(=O)NC1CC2C(CC1)CCCC2
InChI:   InChI=1/C14H25NO2/c1-10(2)17-14(16)15-13-8-7-11-5-3-4-6-12(11)9-13/h10-13H,3-9H2,1-2H3,(H,15,16)/t11-,12+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=17.0356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.359 g/mol  logS: -3.92433  SlogP: 3.4799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786514  Sterimol/B1: 3.1885  Sterimol/B2: 3.37432  Sterimol/B3: 4.18073
  Sterimol/B4: 4.83911  Sterimol/L: 14.8802 
 
 Surface and Volume Properties
  Accessible surface: 490.411  Positive charged surface: 376.605  Negative charged surface: 113.806  Volume: 254.25
  Hydrophobic surface: 395.727  Hydrophilic surface: 94.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.