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


OTAVA-ZINC02586331

 MMsINC code: MMs02579734
Type: Ionized
Formula: C23H23ClFN2O4+
SMILES:   Clc1ccc(cc1)C(=O)C1C(N(CC[NH+]2CCOCC2)C(=O)C1=O)c1ccccc1F
InChI:   InChI=1/C23H22ClFN2O4/c24-16-7-5-15(6-8-16)21(28)19-20(17-3-1-2-4-18(17)25)27(23(30)22(19)29)10-9-26-11-13-31-14-12-26/h1-8,19-20H,9-14H2/p+1/t19-,20+/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)=99.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.898 g/mol  logS: -4.95519  SlogP: 1.4412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946757  Sterimol/B1: 3.08663  Sterimol/B2: 3.63896  Sterimol/B3: 4.73358
  Sterimol/B4: 8.46914  Sterimol/L: 19.218 
 
 Surface and Volume Properties
  Accessible surface: 702.39  Positive charged surface: 397.316  Negative charged surface: 305.074  Volume: 400.875
  Hydrophobic surface: 573.15  Hydrophilic surface: 129.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs02579730
OTAVA-ZINC02586331