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


ENAMINE-ZINC07007410

 MMsINC code: MMs01719980
Type: Neutral
Formula: C23H17NO3
SMILES:   Oc1cc(ccc1)\C=C\1/c2c(cccc2)C(=O)N(C/1=O)c1cc(ccc1)C
InChI:   InChI=1/C23H17NO3/c1-15-6-4-8-17(12-15)24-22(26)20-11-3-2-10-19(20)21(23(24)27)14-16-7-5-9-18(25)13-16/h2-14,25H,1H3/b21-14-

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)=134.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.393 g/mol  logS: -6.15387  SlogP: 4.42822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130931  Sterimol/B1: 2.20787  Sterimol/B2: 5.03229  Sterimol/B3: 5.60268
  Sterimol/B4: 8.93873  Sterimol/L: 14.3669 
 
 Surface and Volume Properties
  Accessible surface: 598.729  Positive charged surface: 338.139  Negative charged surface: 260.59  Volume: 339
  Hydrophobic surface: 505.919  Hydrophilic surface: 92.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.