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PUBCHEM-ZINC05758579

 MMsINC code: MMs03372976
Type: Neutral
Formula: C15H26O2
SMILES:   OC(=O)\C=C(/C=C/CC(CCCC(C)C)C)\C
InChI:   InChI=1/C15H26O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h6,10-13H,5,7-9H2,1-4H3,(H,16,17)/b10-6+,14-11+/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=38.6817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.371 g/mol  logS: -5.99789  SlogP: 4.426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048401  Sterimol/B1: 3.4255  Sterimol/B2: 3.4264  Sterimol/B3: 3.4942
  Sterimol/B4: 4.11767  Sterimol/L: 18.7005 
 
 Surface and Volume Properties
  Accessible surface: 540.31  Positive charged surface: 370.699  Negative charged surface: 169.611  Volume: 273.125
  Hydrophobic surface: 384.346  Hydrophilic surface: 155.964
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03372977
PUBCHEM-ZINC05758579