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


NCID-ZINC04792002

 MMsINC code: MMs02406353
Type: Neutral
Formula: C19H23FO4
SMILES:   FC12C(C3CC(O)C(=O)C3(CC1=O)C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C19H23FO4/c1-17-9-15(23)19(20)12(13(17)8-14(22)16(17)24)4-3-10-7-11(21)5-6-18(10,19)2/h7,12-14,22H,3-6,8-9H2,1-2H3/t12-,13-,14+,17-,18-,19-/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)=123.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.387 g/mol  logS: -2.45019  SlogP: 2.7492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14582  Sterimol/B1: 1.99718  Sterimol/B2: 3.70795  Sterimol/B3: 4.97457
  Sterimol/B4: 5.40989  Sterimol/L: 14.2389 
 
 Surface and Volume Properties
  Accessible surface: 486.593  Positive charged surface: 291.389  Negative charged surface: 195.204  Volume: 300.875
  Hydrophobic surface: 295.212  Hydrophilic surface: 191.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.