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


CHEMBRIDGE-ZINC02876470

 MMsINC code: MMs00732040
Type: Ionized
Formula: C20H11FNO3-
SMILES:   Fc1cc(ccc1)/C(=C/c1oc(cc1)-c1cc(ccc1)C(=O)[O-])/C#N
InChI:   InChI=1/C20H12FNO3/c21-17-6-2-3-13(10-17)16(12-22)11-18-7-8-19(25-18)14-4-1-5-15(9-14)20(23)24/h1-11H,(H,23,24)/p-1/b16-11+

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)=62.6636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.31 g/mol  logS: -6.6907  SlogP: 3.51338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237736  Sterimol/B1: 3.04517  Sterimol/B2: 3.43246  Sterimol/B3: 4.66173
  Sterimol/B4: 5.99881  Sterimol/L: 16.8209 
 
 Surface and Volume Properties
  Accessible surface: 572.206  Positive charged surface: 256.781  Negative charged surface: 315.425  Volume: 305.125
  Hydrophobic surface: 428.733  Hydrophilic surface: 143.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs00732039
CHEMBRIDGE-ZINC02876470