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


ANALYTICONDISCOVERY-ZINC04236960

 MMsINC code: MMs00032796
Type: Neutral
Formula: C22H32FNO4
SMILES:   Fc1ccc(cc1)CNC(=O)CC1C2(C(CCC1O)C(CO)(C)C(O)CC2)C
InChI:   InChI=1/C22H32FNO4/c1-21-10-9-19(27)22(2,13-25)18(21)8-7-17(26)16(21)11-20(28)24-12-14-3-5-15(23)6-4-14/h3-6,16-19,25-27H,7-13H2,1-2H3,(H,24,28)/t16-,17-,18+,19-,21+,22+/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)=189.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.499 g/mol  logS: -3.22736  SlogP: 2.6451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772322  Sterimol/B1: 2.67191  Sterimol/B2: 4.77878  Sterimol/B3: 4.85235
  Sterimol/B4: 5.34015  Sterimol/L: 18.386 
 
 Surface and Volume Properties
  Accessible surface: 628.585  Positive charged surface: 436.555  Negative charged surface: 192.03  Volume: 370.75
  Hydrophobic surface: 447.206  Hydrophilic surface: 181.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.