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ENAMINE-ZINC02169935

 MMsINC code: MMs01248339
Type: Neutral
Formula: C18H28O2
SMILES:   OC(=O)CCCCCCCCC#CC#CCCCCC
InChI:   InChI=1/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,10-17H2,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=-2.08163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.42 g/mol  logS: -6.67971  SlogP: 4.77892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00870904  Sterimol/B1: 2.37506  Sterimol/B2: 2.37584  Sterimol/B3: 3.08106
  Sterimol/B4: 3.83173  Sterimol/L: 26.2622 
 
 Surface and Volume Properties
  Accessible surface: 674.868  Positive charged surface: 471.005  Negative charged surface: 147.589  Volume: 321.25
  Hydrophobic surface: 518.274  Hydrophilic surface: 156.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01248340
ENAMINE-ZINC02169935