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


CHEMBLOCK-ZINC04629673

 MMsINC code: MMs00567164
Type: Tautomer
Formula: C21H21FN2O5
SMILES:   Fc1ccc(cc1)C(=O)C1C(N(CCNCCO)C(=O)C1=O)c1ccc(O)cc1
InChI:   InChI=1/C21H21FN2O5/c22-15-5-1-14(2-6-15)19(27)17-18(13-3-7-16(26)8-4-13)24(21(29)20(17)28)11-9-23-10-12-25/h1-8,17-18,23,25-26H,9-12H2/t17-,18+/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)=96.8959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.406 g/mol  logS: -3.25837  SlogP: 1.1602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811053  Sterimol/B1: 2.37998  Sterimol/B2: 4.7224  Sterimol/B3: 5.12214
  Sterimol/B4: 6.71628  Sterimol/L: 18.3638 
 
 Surface and Volume Properties
  Accessible surface: 647.652  Positive charged surface: 381.208  Negative charged surface: 266.444  Volume: 360.75
  Hydrophobic surface: 425.18  Hydrophilic surface: 222.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00567163
CHEMBLOCK-ZINC04629673