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


PUBCHEM-ZINC05734497

 MMsINC code: MMs03364828
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)=146.249 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: 0.182292  Sterimol/B1: 2.93847  Sterimol/B2: 4.00849  Sterimol/B3: 5.24347
  Sterimol/B4: 6.28602  Sterimol/L: 14.9439 
 
 Surface and Volume Properties
  Accessible surface: 549.761  Positive charged surface: 402.346  Negative charged surface: 147.414  Volume: 339.125
  Hydrophobic surface: 349.201  Hydrophilic surface: 200.56
 
 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.