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


PUBCHEM-ZINC05275600

 MMsINC code: MMs03229985
Type: Tautomer
Formula: C20H30O2
SMILES:   O=C1/C(/CC2C3C(CCC12C)C1(C(CC3)CCCC1)C)=C/O
InChI:   InChI=1/C20H30O2/c1-19-9-4-3-5-14(19)6-7-15-16(19)8-10-20(2)17(15)11-13(12-21)18(20)22/h12,14-17,21H,3-11H2,1-2H3/b13-12-/t14-,15-,16+,17-,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)=124.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -6.20709  SlogP: 5.0401  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136471  Sterimol/B1: 2.70273  Sterimol/B2: 2.82559  Sterimol/B3: 4.73921
  Sterimol/B4: 6.04901  Sterimol/L: 15.2931 
 
 Surface and Volume Properties
  Accessible surface: 505.298  Positive charged surface: 357.976  Negative charged surface: 147.321  Volume: 311.125
  Hydrophobic surface: 397.008  Hydrophilic surface: 108.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03229981
PUBCHEM-ZINC05275600