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PUBCHEM-ZINC05430935

 MMsINC code: MMs03267856
Type: Neutral
Formula: C18H26O2
SMILES:   Oc1c(cc(cc1C(C)(C)C)\C=C\C(=O)C)C(C)(C)C
InChI:   InChI=1/C18H26O2/c1-12(19)8-9-13-10-14(17(2,3)4)16(20)15(11-13)18(5,6)7/h8-11,20H,1-7H3/b9-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.404 g/mol  logS: -5.25328  SlogP: 4.5894  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101587  Sterimol/B1: 3.56838  Sterimol/B2: 3.68849  Sterimol/B3: 3.87093
  Sterimol/B4: 6.98273  Sterimol/L: 14.164 
 
 Surface and Volume Properties
  Accessible surface: 535.463  Positive charged surface: 336.396  Negative charged surface: 199.067  Volume: 300.5
  Hydrophobic surface: 384.745  Hydrophilic surface: 150.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.