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ENAMINE-ZINC05257871

 MMsINC code: MMs01602850
Type: Neutral
Formula: C19H26O2
SMILES:   OC(=O)CCCCCCCCC#CC#CCCCC#CC
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/h4-6,11-18H2,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=1.77344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.415 g/mol  logS: -6.45303  SlogP: 4.39222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00815868  Sterimol/B1: 2.10762  Sterimol/B2: 2.37529  Sterimol/B3: 2.37537
  Sterimol/B4: 5.30174  Sterimol/L: 26.9971 
 
 Surface and Volume Properties
  Accessible surface: 696.106  Positive charged surface: 462.316  Negative charged surface: 182.423  Volume: 329.625
  Hydrophobic surface: 522.905  Hydrophilic surface: 173.201
 
 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


MMs01602851
ENAMINE-ZINC05257871