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


ENAMINE-ZINC05861448

 MMsINC code: MMs01643126
Type: Neutral
Formula: C23H31NO4
SMILES:   O(C(=O)COC(=O)CCc1c2c([nH]c1)cccc2)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C23H31NO4/c1-15(2)18-10-8-16(3)12-21(18)28-23(26)14-27-22(25)11-9-17-13-24-20-7-5-4-6-19(17)20/h4-7,13,15-16,18,21,24H,8-12,14H2,1-3H3/t16-,18+,21+/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)=61.8755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.504 g/mol  logS: -5.62664  SlogP: 4.64767  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.036568  Sterimol/B1: 1.97255  Sterimol/B2: 3.58389  Sterimol/B3: 3.81957
  Sterimol/B4: 9.02148  Sterimol/L: 19.6276 
 
 Surface and Volume Properties
  Accessible surface: 705.203  Positive charged surface: 470.774  Negative charged surface: 229.438  Volume: 394.125
  Hydrophobic surface: 535.877  Hydrophilic surface: 169.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.