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


AURORAFEINCHEMIE-ZINC04028564

 MMsINC code: MMs00462897
Type: Neutral
Formula: C21H33NO4
SMILES:   O1C2C(C3OC34C(C2)(CCCC4C)C)C(CN2CCCCC2CO)C1=O
InChI:   InChI=1/C21H33NO4/c1-13-6-5-8-20(2)10-16-17(18-21(13,20)26-18)15(19(24)25-16)11-22-9-4-3-7-14(22)12-23/h13-18,23H,3-12H2,1-2H3/t13-,14-,15+,16+,17+,18-,20+,21-/m0/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)=125.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.498 g/mol  logS: -2.82119  SlogP: 2.3586  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133115  Sterimol/B1: 2.46045  Sterimol/B2: 4.62778  Sterimol/B3: 4.70386
  Sterimol/B4: 6.72493  Sterimol/L: 15.7067 
 
 Surface and Volume Properties
  Accessible surface: 572.241  Positive charged surface: 441.506  Negative charged surface: 130.735  Volume: 354.25
  Hydrophobic surface: 458.214  Hydrophilic surface: 114.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00462898
AURORAFEINCHEMIE-ZINC04028564