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


IBS-ZINC02124247

 MMsINC code: MMs01790956
Type: Neutral
Formula: C19H30O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C
InChI:   InChI=1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14+,15-,16-,17+,18+,19-/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)=109.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.447 g/mol  logS: -3.61673  SlogP: 3.671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180887  Sterimol/B1: 2.31866  Sterimol/B2: 3.86091  Sterimol/B3: 4.4668
  Sterimol/B4: 5.95688  Sterimol/L: 13.3772 
 
 Surface and Volume Properties
  Accessible surface: 485.343  Positive charged surface: 373.756  Negative charged surface: 111.588  Volume: 301.625
  Hydrophobic surface: 365.194  Hydrophilic surface: 120.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   

Ions/Tautomers related molecules: no related molecules available.