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


PUBCHEM-ZINC05158420

 MMsINC code: MMs03214672
Type: Neutral
Formula: C20H32O2
SMILES:   OC1(CCC2C3CC(C(C)=C)C(=C3CCC12C)CCCO)C
InChI:   InChI=1/C20H32O2/c1-13(2)16-12-17-15(14(16)6-5-11-21)7-9-19(3)18(17)8-10-20(19,4)22/h16-18,21-22H,1,5-12H2,2-4H3/t16-,17-,18+,19+,20+/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)=103.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.474 g/mol  logS: -3.8316  SlogP: 4.2288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202146  Sterimol/B1: 2.30789  Sterimol/B2: 3.33951  Sterimol/B3: 5.62691
  Sterimol/B4: 5.92139  Sterimol/L: 13.5999 
 
 Surface and Volume Properties
  Accessible surface: 538.689  Positive charged surface: 390.395  Negative charged surface: 148.294  Volume: 331.625
  Hydrophobic surface: 385.698  Hydrophilic surface: 152.991
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.