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


PUBCHEM-ZINC05275600

 MMsINC code: MMs03229982
Type: Tautomer
Formula: C20H30O2
SMILES:   O=C1C2(C(CC1C=O)C1C(CC2)C2(C(CC1)CCCC2)C)C
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/h12-17H,3-11H2,1-2H3/t13-,14-,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)=110.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -6.42528  SlogP: 4.4133  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167428  Sterimol/B1: 2.67237  Sterimol/B2: 2.91375  Sterimol/B3: 4.69731
  Sterimol/B4: 6.04566  Sterimol/L: 14.4967 
 
 Surface and Volume Properties
  Accessible surface: 496.972  Positive charged surface: 348.678  Negative charged surface: 148.294  Volume: 311.75
  Hydrophobic surface: 379.909  Hydrophilic surface: 117.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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:  
   
Parent related molecule:


MMs03229981
PUBCHEM-ZINC05275600