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ENAMINE-ZINC05256986

 MMsINC code: MMs01602447
Type: Neutral
Formula: C19H26O2
SMILES:   OC(=O)CCCCCCCCC#CC#CCCCCC#C
InChI:   InChI=1/C19H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h1H,3-6,11-18H2,(H,20,21)

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Potential Energy
Epot(MMFF94)=2.1756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.415 g/mol  logS: -6.63785  SlogP: 4.39222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00829056  Sterimol/B1: 2.37486  Sterimol/B2: 2.37588  Sterimol/B3: 2.65555
  Sterimol/B4: 4.22717  Sterimol/L: 27.4938 
 
 Surface and Volume Properties
  Accessible surface: 697.558  Positive charged surface: 443.351  Negative charged surface: 197.933  Volume: 328.375
  Hydrophobic surface: 546.578  Hydrophilic surface: 150.98
 
 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: 1
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Ions/Tautomers related molecules


MMs01602448
ENAMINE-ZINC05256986