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PUBCHEM-ZINC05766974

 MMsINC code: MMs03379914
Type: Neutral
Formula: C15H24O
SMILES:   O=C(\C=C\C1C(CCC=C1C)(C)C)C(C)C
InChI:   InChI=1/C15H24O/c1-11(2)14(16)9-8-13-12(3)7-6-10-15(13,4)5/h7-9,11,13H,6,10H2,1-5H3/b9-8+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.356 g/mol  logS: -4.14985  SlogP: 4.1502  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124731  Sterimol/B1: 2.29767  Sterimol/B2: 2.69515  Sterimol/B3: 4.64739
  Sterimol/B4: 7.35755  Sterimol/L: 13.2927 
 
 Surface and Volume Properties
  Accessible surface: 479.386  Positive charged surface: 331.701  Negative charged surface: 147.685  Volume: 254.125
  Hydrophobic surface: 368.404  Hydrophilic surface: 110.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.