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IBS-ZINC02291920

 MMsINC code: MMs01825248
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-/m1/s1

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Potential Energy
Epot(MMFF94)=48.3116 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: 0.0305269  Sterimol/B1: 2.04169  Sterimol/B2: 3.01629  Sterimol/B3: 3.3662
  Sterimol/B4: 5.1579  Sterimol/L: 18.9949 
 
 Surface and Volume Properties
  Accessible surface: 542.032  Positive charged surface: 412.291  Negative charged surface: 129.741  Volume: 263.25
  Hydrophobic surface: 394.716  Hydrophilic surface: 147.316
 
 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


MMs01825249
IBS-ZINC02291920