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


PUBCHEM-ZINC02983142

 MMsINC code: MMs02974227
Type: Ionized
Formula: C20H18FN2O4-
SMILES:   Fc1ccc(cc1)\C=C(/NC(=O)C)\C(=O)NC(Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C20H19FN2O4/c1-13(24)22-17(11-15-7-9-16(21)10-8-15)19(25)23-18(20(26)27)12-14-5-3-2-4-6-14/h2-11,18H,12H2,1H3,(H,22,24)(H,23,25)(H,26,27)/p-1/b17-11+/t18-/m0/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)=79.3805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.372 g/mol  logS: -4.66295  SlogP: 0.78007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219541  Sterimol/B1: 3.80502  Sterimol/B2: 4.63345  Sterimol/B3: 5.28109
  Sterimol/B4: 6.51276  Sterimol/L: 14.1037 
 
 Surface and Volume Properties
  Accessible surface: 562.325  Positive charged surface: 307.622  Negative charged surface: 254.702  Volume: 344
  Hydrophobic surface: 420.937  Hydrophilic surface: 141.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs02974226
PUBCHEM-ZINC02983142