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


NCID-ZINC05648066

 MMsINC code: MMs02482750
Type: Neutral
Formula: C20H34O3
SMILES:   O1C2(C(CC1/C(=C\CO)/CO)C1(C(CC2)C(CCC1)(C)C)C)C
InChI:   InChI=1/C20H34O3/c1-18(2)8-5-9-19(3)16(18)6-10-20(4)17(19)12-15(23-20)14(13-22)7-11-21/h7,15-17,21-22H,5-6,8-13H2,1-4H3/b14-7+/t15-,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)=146.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.489 g/mol  logS: -5.37153  SlogP: 3.6876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16082  Sterimol/B1: 2.85356  Sterimol/B2: 4.37117  Sterimol/B3: 5.07465
  Sterimol/B4: 5.29638  Sterimol/L: 15.7674 
 
 Surface and Volume Properties
  Accessible surface: 543.182  Positive charged surface: 400.19  Negative charged surface: 142.992  Volume: 338.875
  Hydrophobic surface: 354.183  Hydrophilic surface: 188.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.