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NCID-ZINC05371012

 MMsINC code: MMs02455842
Type: Neutral
Formula: C15H27NO2
SMILES:   O(C(C)(C)C)C(=O)NC1CC2C(CC1)CCCC2
InChI:   InChI=1/C15H27NO2/c1-15(2,3)18-14(17)16-13-9-8-11-6-4-5-7-12(11)10-13/h11-13H,4-10H2,1-3H3,(H,16,17)/t11-,12+,13-/m0/s1

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Potential Energy
Epot(MMFF94)=34.8204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.386 g/mol  logS: -4.25154  SlogP: 3.87  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973933  Sterimol/B1: 2.42782  Sterimol/B2: 2.78294  Sterimol/B3: 4.62273
  Sterimol/B4: 5.276  Sterimol/L: 15.1302 
 
 Surface and Volume Properties
  Accessible surface: 505.986  Positive charged surface: 389.446  Negative charged surface: 116.54  Volume: 272
  Hydrophobic surface: 409.309  Hydrophilic surface: 96.677
 
 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.