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


NCID-ZINC04429072

 MMsINC code: MMs02387236
Type: Neutral
Formula: C21H29FO3
SMILES:   FCC(=O)C1(O)CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C21H29FO3/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/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)=131.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.458 g/mol  logS: -5.11911  SlogP: 3.788  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126161  Sterimol/B1: 1.9712  Sterimol/B2: 3.2654  Sterimol/B3: 5.24276
  Sterimol/B4: 5.40242  Sterimol/L: 15.0239 
 
 Surface and Volume Properties
  Accessible surface: 526.452  Positive charged surface: 335.455  Negative charged surface: 190.997  Volume: 333.75
  Hydrophobic surface: 350.515  Hydrophilic surface: 175.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.