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IBS-ZINC02291917

 MMsINC code: MMs01825242
Type: Neutral
Formula: C13H27NO2
SMILES:   OC(CNCCC(CCC=C(C)C)C)CO
InChI:   InChI=1/C13H27NO2/c1-11(2)5-4-6-12(3)7-8-14-9-13(16)10-15/h5,12-16H,4,6-10H2,1-3H3/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=46.4995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.364 g/mol  logS: -2.36568  SlogP: 1.7018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451135  Sterimol/B1: 1.969  Sterimol/B2: 3.28277  Sterimol/B3: 3.38104
  Sterimol/B4: 5.81119  Sterimol/L: 18.8774 
 
 Surface and Volume Properties
  Accessible surface: 542.365  Positive charged surface: 412.816  Negative charged surface: 129.548  Volume: 264
  Hydrophobic surface: 398.154  Hydrophilic surface: 144.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01825243
IBS-ZINC02291917