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


PUBCHEM-ZINC05967187

 MMsINC code: MMs03466980
Type: Neutral
Formula: C17H22ClNO3
SMILES:   Clc1ccc(cc1)C(C(OC1CC2N(C(C1)CC2)C)=O)CO
InChI:   InChI=1/C17H22ClNO3/c1-19-13-6-7-14(19)9-15(8-13)22-17(21)16(10-20)11-2-4-12(18)5-3-11/h2-5,13-16,20H,6-10H2,1H3/t13-,14+,15-,16-/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)=69.0241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.82 g/mol  logS: -3.23704  SlogP: 2.5843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962978  Sterimol/B1: 3.15708  Sterimol/B2: 4.43991  Sterimol/B3: 4.73777
  Sterimol/B4: 5.24535  Sterimol/L: 16.5187 
 
 Surface and Volume Properties
  Accessible surface: 563.38  Positive charged surface: 375.791  Negative charged surface: 187.589  Volume: 306.125
  Hydrophobic surface: 493.226  Hydrophilic surface: 70.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03466981
PUBCHEM-ZINC05967187