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


NCID-ZINC05922997

 MMsINC code: MMs02511407
Type: Neutral
Formula: C21H30O4
SMILES:   OC1C2C3C(CCC2(C)C(CC)C1=O)C1(C(CC3O)=CC(=O)CC1)C
InChI:   InChI=1/C21H30O4/c1-4-13-18(24)19(25)17-16-14(6-8-21(13,17)3)20(2)7-5-12(22)9-11(20)10-15(16)23/h9,13-17,19,23,25H,4-8,10H2,1-3H3/t13-,14-,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)=141.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.467 g/mol  logS: -3.95958  SlogP: 2.6651  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127821  Sterimol/B1: 3.28929  Sterimol/B2: 3.34456  Sterimol/B3: 4.19377
  Sterimol/B4: 5.81845  Sterimol/L: 15.9047 
 
 Surface and Volume Properties
  Accessible surface: 530.917  Positive charged surface: 358.319  Negative charged surface: 172.598  Volume: 338.625
  Hydrophobic surface: 337.282  Hydrophilic surface: 193.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.