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


CHEMBLOCK-ZINC04177250

 MMsINC code: MMs00545134
Type: Neutral
Formula: C17H18FNO3
SMILES:   Fc1ccc(cc1)C1c2c(noc2C)CC(O)(C)C1C(=O)C
InChI:   InChI=1/C17H18FNO3/c1-9(20)16-15(11-4-6-12(18)7-5-11)14-10(2)22-19-13(14)8-17(16,3)21/h4-7,15-16,21H,8H2,1-3H3/t15-,16+,17-/m1/s1

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)=86.4746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.333 g/mol  logS: -2.87374  SlogP: 2.76629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192889  Sterimol/B1: 2.98591  Sterimol/B2: 3.1188  Sterimol/B3: 4.63005
  Sterimol/B4: 7.68222  Sterimol/L: 12.2854 
 
 Surface and Volume Properties
  Accessible surface: 487.26  Positive charged surface: 273.752  Negative charged surface: 213.507  Volume: 279.125
  Hydrophobic surface: 391.334  Hydrophilic surface: 95.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.