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PUBCHEM-ZINC05820083

 MMsINC code: MMs03399100
Type: Neutral
Formula: C20H28O2
SMILES:   OC(=O)CCCC#CCC#CCCCCC#CCCCCC
InChI:   InChI=1/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-5,8-11,14,17-19H2,1H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=2.1198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.442 g/mol  logS: -6.6484  SlogP: 4.78232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00714263  Sterimol/B1: 2.37527  Sterimol/B2: 2.3757  Sterimol/B3: 2.75243
  Sterimol/B4: 4.421  Sterimol/L: 28.2713 
 
 Surface and Volume Properties
  Accessible surface: 736.649  Positive charged surface: 540.82  Negative charged surface: 195.828  Volume: 348.25
  Hydrophobic surface: 507.4  Hydrophilic surface: 229.249
 
 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


MMs03399101
PUBCHEM-ZINC05820083