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


PUBCHEM-ZINC06068013

 MMsINC code: MMs03520977
Type: Neutral
Formula: C23H29FO6
SMILES:   FC12C(C3CC(C(OC)=O)C(C(=O)CO)C3(CC1O)C)CCC1=CC(=O)C=CC12C
InChI:   InChI=1/C23H29FO6/c1-21-10-18(28)23(24)15(5-4-12-8-13(26)6-7-22(12,23)2)16(21)9-14(20(29)30-3)19(21)17(27)11-25/h6-8,14-16,18-19,25,28H,4-5,9-11H2,1-3H3/t14-,15+,16+,18+,19-,21+,22+,23+/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)=185.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.477 g/mol  logS: -3.21271  SlogP: 2.3538  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139278  Sterimol/B1: 2.47633  Sterimol/B2: 4.57359  Sterimol/B3: 4.99485
  Sterimol/B4: 7.74882  Sterimol/L: 15.4704 
 
 Surface and Volume Properties
  Accessible surface: 604.851  Positive charged surface: 400.165  Negative charged surface: 204.686  Volume: 379.875
  Hydrophobic surface: 384.288  Hydrophilic surface: 220.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.