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PUBCHEM-ZINC06030624

 MMsINC code: MMs03503130
Type: Neutral
Formula: C14H22O
SMILES:   O=C(\C(=C\C1C(CC(=CC1C)C)C)\C)C
InChI:   InChI=1/C14H22O/c1-9-6-11(3)14(12(4)7-9)8-10(2)13(5)15/h6,8,11-12,14H,7H2,1-5H3/b10-8+/t11-,12+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.329 g/mol  logS: -3.44341  SlogP: 3.7601  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.28487  Sterimol/B1: 2.34054  Sterimol/B2: 2.63919  Sterimol/B3: 5.26337
  Sterimol/B4: 7.3872  Sterimol/L: 12.3034 
 
 Surface and Volume Properties
  Accessible surface: 441.277  Positive charged surface: 297.753  Negative charged surface: 143.524  Volume: 234.75
  Hydrophobic surface: 355.739  Hydrophilic surface: 85.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.