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


MICROSOURCE-ZINC03978404

 MMsINC code: MMs02189059
Type: Neutral
Formula: C21H30O4
SMILES:   O1C2CC3C(C4CC=C(C(=CC1=O)C24C)C)(C)C(O)C(O)CC3(C)C
InChI:   InChI=1/C21H30O4/c1-11-6-7-14-20(4)12(11)8-17(23)25-16(20)9-15-19(2,3)10-13(22)18(24)21(14,15)5/h6,8,13-16,18,22,24H,7,9-10H2,1-5H3/t13-,14+,15-,16+,18-,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)=160.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.467 g/mol  logS: -3.76075  SlogP: 2.9886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.477075  Sterimol/B1: 2.14581  Sterimol/B2: 3.37297  Sterimol/B3: 6.53522
  Sterimol/B4: 7.08933  Sterimol/L: 11.0606 
 
 Surface and Volume Properties
  Accessible surface: 503.572  Positive charged surface: 329.224  Negative charged surface: 174.349  Volume: 336.375
  Hydrophobic surface: 312.258  Hydrophilic surface: 191.314
 
 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.