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


CHEMBRIDGE-ZINC04988120

 MMsINC code: MMs00820603
Type: Neutral
Formula: C15H20ClNO3
SMILES:   Clc1cc(CN2CCCCC2C(OCC)=O)c(O)cc1
InChI:   InChI=1/C15H20ClNO3/c1-2-20-15(19)13-5-3-4-8-17(13)10-11-9-12(16)6-7-14(11)18/h6-7,9,13,18H,2-5,8,10H2,1H3/t13-/m0/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)=72.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.782 g/mol  logS: -3.1182  SlogP: 3.2296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114992  Sterimol/B1: 3.38812  Sterimol/B2: 3.99034  Sterimol/B3: 4.82927
  Sterimol/B4: 7.31461  Sterimol/L: 14.468 
 
 Surface and Volume Properties
  Accessible surface: 535.748  Positive charged surface: 340.888  Negative charged surface: 194.86  Volume: 280.25
  Hydrophobic surface: 452.025  Hydrophilic surface: 83.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00820604
CHEMBRIDGE-ZINC04988120