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


NCID-ZINC05847915

 MMsINC code: MMs02507123
Type: Neutral
Formula: C21H32O3
SMILES:   O1C2CC(CC\C(=C/CC\C(=C/CCC12C)\C)\C)C(C(OC)=O)=C
InChI:   InChI=1/C21H32O3/c1-15-8-6-9-16(2)11-12-18(17(3)20(22)23-5)14-19-21(4,24-19)13-7-10-15/h9-10,18-19H,3,6-8,11-14H2,1-2,4-5H3/b15-10+,16-9+/t18-,19+,21+/m0/s1

Download   format file 
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)=195.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.484 g/mol  logS: -4.08777  SlogP: 5.1262  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.385296  Sterimol/B1: 3.81107  Sterimol/B2: 4.75884  Sterimol/B3: 5.37955
  Sterimol/B4: 6.17584  Sterimol/L: 13.855 
 
 Surface and Volume Properties
  Accessible surface: 543.36  Positive charged surface: 379.532  Negative charged surface: 163.828  Volume: 349
  Hydrophobic surface: 473.476  Hydrophilic surface: 69.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.