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MAYBRIDGE-ZINC04369662

 MMsINC code: MMs02171981
Type: Neutral
Formula: C18H28O
SMILES:   OC1CCC2C3C(C4C(CC3)=CCCC4)CCC12C
InChI:   InChI=1/C18H28O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h4,13-17,19H,2-3,5-11H2,1H3/t13-,14+,15+,16+,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.421 g/mol  logS: -4.75962  SlogP: 4.3101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134297  Sterimol/B1: 2.07332  Sterimol/B2: 3.7618  Sterimol/B3: 4.92756
  Sterimol/B4: 5.12597  Sterimol/L: 13.4537 
 
 Surface and Volume Properties
  Accessible surface: 470.974  Positive charged surface: 374.481  Negative charged surface: 96.4924  Volume: 280.125
  Hydrophobic surface: 399.439  Hydrophilic surface: 71.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.