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PUBCHEM-ZINC05762109

 MMsINC code: MMs03375437
Type: Neutral
Formula: C15H24O
SMILES:   O=C1C2C3C(CCCC3)C2(CC(C1)(C)C)C
InChI:   InChI=1/C15H24O/c1-14(2)8-12(16)13-10-6-4-5-7-11(10)15(13,3)9-14/h10-11,13H,4-9H2,1-3H3/t10-,11-,13-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.356 g/mol  logS: -4.87278  SlogP: 3.818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285887  Sterimol/B1: 2.75847  Sterimol/B2: 3.97639  Sterimol/B3: 4.61558
  Sterimol/B4: 5.35121  Sterimol/L: 11.7549 
 
 Surface and Volume Properties
  Accessible surface: 426.596  Positive charged surface: 290.158  Negative charged surface: 117.414  Volume: 239.375
  Hydrophobic surface: 341.407  Hydrophilic surface: 85.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.