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


KEYORGANICS-ZINC02570991

 MMsINC code: MMs02110886
Type: Neutral
Formula: C16H18ClN3O3
SMILES:   Clc1ccc(cc1)C(=O)CC(NCCCn1ccnc1)C(O)=O
InChI:   InChI=1/C16H18ClN3O3/c17-13-4-2-12(3-5-13)15(21)10-14(16(22)23)19-6-1-8-20-9-7-18-11-20/h2-5,7,9,11,14,19H,1,6,8,10H2,(H,22,23)/t14-/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)=53.0652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.791 g/mol  logS: -2.56312  SlogP: 2.5088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457779  Sterimol/B1: 2.59402  Sterimol/B2: 3.08316  Sterimol/B3: 3.95479
  Sterimol/B4: 8.37537  Sterimol/L: 18.4072 
 
 Surface and Volume Properties
  Accessible surface: 600.047  Positive charged surface: 364.011  Negative charged surface: 236.036  Volume: 307.875
  Hydrophobic surface: 447.855  Hydrophilic surface: 152.192
 
 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.