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PUBCHEM-ZINC05600220

 MMsINC code: MMs03320264
Type: Neutral
Formula: C20H36O2
SMILES:   OC(=O)CCCCCCCCCCCCCCC1CCC=C1
InChI:   InChI=1/C20H36O2/c21-20(22)18-12-10-8-6-4-2-1-3-5-7-9-11-15-19-16-13-14-17-19/h13,16,19H,1-12,14-15,17-18H2,(H,21,22)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.79092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.506 g/mol  logS: -7.28789  SlogP: 6.4986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127947  Sterimol/B1: 2.61403  Sterimol/B2: 3.24453  Sterimol/B3: 3.41146
  Sterimol/B4: 3.44105  Sterimol/L: 26.4212 
 
 Surface and Volume Properties
  Accessible surface: 716.209  Positive charged surface: 555.63  Negative charged surface: 160.579  Volume: 356.375
  Hydrophobic surface: 582.082  Hydrophilic surface: 134.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03320265
PUBCHEM-ZINC05600220