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


ENAMINE-ZINC05169973

 MMsINC code: MMs01594691
Type: Neutral
Formula: C23H20N2O5
SMILES:   Oc1c2c(ccc1C(OCC(=O)N1c3c(NC(=O)CC1C)cccc3)=O)cccc2
InChI:   InChI=1/C23H20N2O5/c1-14-12-20(26)24-18-8-4-5-9-19(18)25(14)21(27)13-30-23(29)17-11-10-15-6-2-3-7-16(15)22(17)28/h2-11,14,28H,12-13H2,1H3,(H,24,26)/t14-/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)=137.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.422 g/mol  logS: -5.73304  SlogP: 3.4661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056943  Sterimol/B1: 2.17168  Sterimol/B2: 2.30342  Sterimol/B3: 6.39643
  Sterimol/B4: 7.65994  Sterimol/L: 17.8244 
 
 Surface and Volume Properties
  Accessible surface: 651.744  Positive charged surface: 369.871  Negative charged surface: 271.644  Volume: 372.75
  Hydrophobic surface: 471.354  Hydrophilic surface: 180.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.