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


AURORAFEINCHEMIE-ZINC03881324

 MMsINC code: MMs00457530
Type: Neutral
Formula: C19H28O3
SMILES:   OC1CC2=CCC3C4CCC(=O)C4(CCC3C2(CC1)CO)C
InChI:   InChI=1/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h2,13-16,20-21H,3-11H2,1H3/t13-,14-,15-,16+,18-,19+/m0/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)=124.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.43 g/mol  logS: -2.04082  SlogP: 2.8516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173521  Sterimol/B1: 2.37287  Sterimol/B2: 3.38551  Sterimol/B3: 4.71211
  Sterimol/B4: 6.13932  Sterimol/L: 14.1038 
 
 Surface and Volume Properties
  Accessible surface: 496.709  Positive charged surface: 364.702  Negative charged surface: 132.007  Volume: 303.625
  Hydrophobic surface: 342.302  Hydrophilic surface: 154.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.