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


PUBCHEM-ZINC05631703

 MMsINC code: MMs03329675
Type: Neutral
Formula: C19H16N2O4
SMILES:   o1c(ccc1\C=C(/C(=O)N1CCCC1)\C#N)-c1cc(ccc1)C(O)=O
InChI:   InChI=1/C19H16N2O4/c20-12-15(18(22)21-8-1-2-9-21)11-16-6-7-17(25-16)13-4-3-5-14(10-13)19(23)24/h3-7,10-11H,1-2,8-9H2,(H,23,24)/b15-11-

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)=56.7212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.347 g/mol  logS: -4.98633  SlogP: 3.17418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161598  Sterimol/B1: 3.66914  Sterimol/B2: 4.21556  Sterimol/B3: 4.95312
  Sterimol/B4: 6.66647  Sterimol/L: 14.4318 
 
 Surface and Volume Properties
  Accessible surface: 554.086  Positive charged surface: 316.248  Negative charged surface: 237.838  Volume: 316
  Hydrophobic surface: 364.415  Hydrophilic surface: 189.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03329676
PUBCHEM-ZINC05631703