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


ENAMINE-ZINC06313451

 MMsINC code: MMs01660991
Type: Neutral
Formula: C25H24NO3-
SMILES:   Oc1cc(ccc1)\C=C/1\CC(Cc2c\1nc1c(cccc1)c2C(=O)[O-])C(C)(C)C
InChI:   InChI=1/C25H25NO3/c1-25(2,3)17-13-16(11-15-7-6-8-18(27)12-15)23-20(14-17)22(24(28)29)19-9-4-5-10-21(19)26-23/h4-12,17,27H,13-14H2,1-3H3,(H,28,29)/p-1/b16-11+/t17-/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)=89.9569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.471 g/mol  logS: -6.893  SlogP: 4.45297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100238  Sterimol/B1: 2.3361  Sterimol/B2: 3.17286  Sterimol/B3: 4.66841
  Sterimol/B4: 9.49605  Sterimol/L: 16.1931 
 
 Surface and Volume Properties
  Accessible surface: 645.728  Positive charged surface: 368.183  Negative charged surface: 272.085  Volume: 385.25
  Hydrophobic surface: 462.388  Hydrophilic surface: 183.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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


MMs01660992
ENAMINE-ZINC06313451