logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC06067749

 MMsINC code: MMs03520700
Type: Neutral
Formula: C18H24O3
SMILES:   OC1CCC2C3C(CCC12C)c1c(CC3O)cc(O)cc1
InChI:   InChI=1/C18H24O3/c1-18-7-6-13-12-3-2-11(19)8-10(12)9-15(20)17(13)14(18)4-5-16(18)21/h2-3,8,13-17,19-21H,4-7,9H2,1H3/t13-,14+,15-,16-,17-,18+/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=104.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.387 g/mol  logS: -2.56028  SlogP: 2.57997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115319  Sterimol/B1: 1.99659  Sterimol/B2: 3.48285  Sterimol/B3: 5.18231
  Sterimol/B4: 5.26139  Sterimol/L: 14.2773 
 
 Surface and Volume Properties
  Accessible surface: 486.851  Positive charged surface: 351.832  Negative charged surface: 135.019  Volume: 282.625
  Hydrophobic surface: 343.562  Hydrophilic surface: 143.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.