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PUBCHEM-ZINC05765003

 MMsINC code: MMs03378534
Type: Neutral
Formula: C19H26O2
SMILES:   OC1CCC2C3C(CCC12C)c1c(CC3)c(C)c(O)cc1
InChI:   InChI=1/C19H26O2/c1-11-12-3-4-15-14(13(12)5-7-17(11)20)9-10-19(2)16(15)6-8-18(19)21/h5,7,14-16,18,20-21H,3-4,6,8-10H2,1-2H3/t14-,15-,16+,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.415 g/mol  logS: -4.37886  SlogP: 3.91759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890036  Sterimol/B1: 2.56772  Sterimol/B2: 3.19865  Sterimol/B3: 3.68084
  Sterimol/B4: 6.08225  Sterimol/L: 14.5589 
 
 Surface and Volume Properties
  Accessible surface: 497.489  Positive charged surface: 357.378  Negative charged surface: 140.111  Volume: 292.875
  Hydrophobic surface: 399.52  Hydrophilic surface: 97.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.