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


CHEMDIV-ZINC04674892

 MMsINC code: MMs00941355
Type: Neutral
Formula: C20H27ClN2O3
SMILES:   Clc1ccc(cc1)C(N1CCCC1C(OC)=O)C(=O)NC1CCCCC1
InChI:   InChI=1/C20H27ClN2O3/c1-26-20(25)17-8-5-13-23(17)18(14-9-11-15(21)12-10-14)19(24)22-16-6-3-2-4-7-16/h9-12,16-18H,2-8,13H2,1H3,(H,22,24)/t17-,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)=95.8669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.9 g/mol  logS: -4.59488  SlogP: 3.5629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109724  Sterimol/B1: 2.11141  Sterimol/B2: 3.24307  Sterimol/B3: 4.2171
  Sterimol/B4: 11.4282  Sterimol/L: 14.1092 
 
 Surface and Volume Properties
  Accessible surface: 622.34  Positive charged surface: 423.892  Negative charged surface: 198.448  Volume: 363.625
  Hydrophobic surface: 578.41  Hydrophilic surface: 43.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00941356
CHEMDIV-ZINC04674892