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


AURORAFEINCHEMIE-ZINC04025927

 MMsINC code: MMs00461481
Type: Neutral
Formula: C21H18FNO6
SMILES:   Fc1ccccc1OC1=COc2c(ccc(O)c2CN2CCCC2C(O)=O)C1=O
InChI:   InChI=1/C21H18FNO6/c22-14-4-1-2-6-17(14)29-18-11-28-20-12(19(18)25)7-8-16(24)13(20)10-23-9-3-5-15(23)21(26)27/h1-2,4,6-8,11,15,24H,3,5,9-10H2,(H,26,27)/t15-/m1/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)=116.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.374 g/mol  logS: -4.65323  SlogP: 3.3422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.071834  Sterimol/B1: 2.42524  Sterimol/B2: 4.08315  Sterimol/B3: 5.08944
  Sterimol/B4: 7.27599  Sterimol/L: 16.2558 
 
 Surface and Volume Properties
  Accessible surface: 621.254  Positive charged surface: 373.146  Negative charged surface: 248.108  Volume: 347.125
  Hydrophobic surface: 460.042  Hydrophilic surface: 161.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.