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NCID-ZINC05371000

 MMsINC code: MMs02455836
Type: Neutral
Formula: C16H29NO2
SMILES:   O(CC(C)(C)C)C(=O)NC1CC2C(CC1)CCCC2
InChI:   InChI=1/C16H29NO2/c1-16(2,3)11-19-15(18)17-14-9-8-12-6-4-5-7-13(12)10-14/h12-14H,4-11H2,1-3H3,(H,17,18)/t12-,13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=17.9501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.413 g/mol  logS: -4.20243  SlogP: 4.1176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108732  Sterimol/B1: 2.71651  Sterimol/B2: 2.73438  Sterimol/B3: 5.17033
  Sterimol/B4: 5.78213  Sterimol/L: 15.4 
 
 Surface and Volume Properties
  Accessible surface: 536.999  Positive charged surface: 410.852  Negative charged surface: 126.146  Volume: 289.25
  Hydrophobic surface: 443.742  Hydrophilic surface: 93.257
 
 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.