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


NCID-ZINC05574921

 MMsINC code: MMs02477229
Type: Neutral
Formula: C21H34O4
SMILES:   O(C(=O)\C=C(/CC)\C)C1C2CC(O)CC(C)C2(CC(C(C)=C)C1O)C
InChI:   InChI=1/C21H34O4/c1-7-13(4)8-18(23)25-20-17-10-15(22)9-14(5)21(17,6)11-16(12(2)3)19(20)24/h8,14-17,19-20,22,24H,2,7,9-11H2,1,3-6H3/b13-8+/t14-,15+,16+,17-,19-,20+,21-/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)=137.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.499 g/mol  logS: -4.4503  SlogP: 3.6247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167321  Sterimol/B1: 3.45672  Sterimol/B2: 5.04984  Sterimol/B3: 5.40861
  Sterimol/B4: 6.3775  Sterimol/L: 16.2237 
 
 Surface and Volume Properties
  Accessible surface: 626.302  Positive charged surface: 437.909  Negative charged surface: 188.394  Volume: 363.5
  Hydrophobic surface: 444.215  Hydrophilic surface: 182.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.