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


IBS-ZINC02151968

 MMsINC code: MMs01796068
Type: Neutral
Formula: C21H33NO3
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(CN2CCCCC2CO)C1=O
InChI:   InChI=1/C21H33NO3/c1-14-6-5-8-21(2)11-19-16(10-18(14)21)17(20(24)25-19)12-22-9-4-3-7-15(22)13-23/h15-19,23H,1,3-13H2,2H3/t15-,16+,17+,18-,19-,21+/m1/s1

Download   format file 
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)=125.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.499 g/mol  logS: -3.83764  SlogP: 3.1474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819836  Sterimol/B1: 2.14599  Sterimol/B2: 4.06151  Sterimol/B3: 5.14837
  Sterimol/B4: 5.25223  Sterimol/L: 15.5803 
 
 Surface and Volume Properties
  Accessible surface: 569.725  Positive charged surface: 431.473  Negative charged surface: 138.252  Volume: 351.625
  Hydrophobic surface: 435.228  Hydrophilic surface: 134.497
 
 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


MMs01796069
IBS-ZINC02151968