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


PUBCHEM-ZINC06145113

 MMsINC code: MMs03562302
Type: Neutral
Formula: C16H21ClN2O2
SMILES:   Clc1cc(NC(=O)N(C)C2CCC(CC2O)C=C)ccc1
InChI:   InChI=1/C16H21ClN2O2/c1-3-11-7-8-14(15(20)9-11)19(2)16(21)18-13-6-4-5-12(17)10-13/h3-6,10-11,14-15,20H,1,7-9H2,2H3,(H,18,21)/t11-,14+,15+/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)=88.6658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.809 g/mol  logS: -3.48771  SlogP: 3.5193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135504  Sterimol/B1: 2.09288  Sterimol/B2: 3.534  Sterimol/B3: 5.56995
  Sterimol/B4: 5.67613  Sterimol/L: 15.1026 
 
 Surface and Volume Properties
  Accessible surface: 539.739  Positive charged surface: 318.7  Negative charged surface: 221.04  Volume: 293.125
  Hydrophobic surface: 431.552  Hydrophilic surface: 108.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.