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


CHEMDIV-ZINC04598681

 MMsINC code: MMs00939106
Type: Tautomer
Formula: C24H25NO5
SMILES:   O1c2c(C3C4C1(N(C)C(=O)C3C(=O)c1ccccc1OC)CCC4)cccc2OC
InChI:   InChI=1/C24H25NO5/c1-25-23(27)20(21(26)14-8-4-5-11-17(14)28-2)19-15-9-6-12-18(29-3)22(15)30-24(25)13-7-10-16(19)24/h4-6,8-9,11-12,16,19-20H,7,10,13H2,1-3H3/t16-,19-,20+,24+/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)=147.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.466 g/mol  logS: -4.55204  SlogP: 3.6473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159928  Sterimol/B1: 2.40404  Sterimol/B2: 4.79733  Sterimol/B3: 6.0172
  Sterimol/B4: 7.17756  Sterimol/L: 13.7469 
 
 Surface and Volume Properties
  Accessible surface: 617.311  Positive charged surface: 454.695  Negative charged surface: 162.616  Volume: 380.75
  Hydrophobic surface: 566.581  Hydrophilic surface: 50.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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:  
   
Parent related molecule:


MMs00939103
CHEMDIV-ZINC04598681