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


ENAMINE-ZINC06940190

 MMsINC code: MMs01714761
Type: Tautomer
Formula: C18H28ClNO3
SMILES:   Clc1ccc(cc1)C(OCC(O)CN1CCCCC1CCO)C
InChI:   InChI=1/C18H28ClNO3/c1-14(15-5-7-16(19)8-6-15)23-13-18(22)12-20-10-3-2-4-17(20)9-11-21/h5-8,14,17-18,21-22H,2-4,9-13H2,1H3/t14-,17-,18+/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)=80.5441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.879 g/mol  logS: -3.01131  SlogP: 3.1109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504012  Sterimol/B1: 2.92159  Sterimol/B2: 3.08964  Sterimol/B3: 4.00232
  Sterimol/B4: 7.63384  Sterimol/L: 17.7915 
 
 Surface and Volume Properties
  Accessible surface: 628.938  Positive charged surface: 424.376  Negative charged surface: 204.562  Volume: 340.875
  Hydrophobic surface: 520.607  Hydrophilic surface: 108.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs01714760
ENAMINE-ZINC06940190