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


IBS-ZINC00141009

 MMsINC code: MMs01730760
Type: Neutral
Formula: C17H20ClNO3
SMILES:   Clc1cc2c(OC(=O)C=C2C)c(CN2CCC(CC2)C)c1O
InChI:   InChI=1/C17H20ClNO3/c1-10-3-5-19(6-4-10)9-13-16(21)14(18)8-12-11(2)7-15(20)22-17(12)13/h7-8,10,21H,3-6,9H2,1-2H3

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)=71.0998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.804 g/mol  logS: -4.61456  SlogP: 3.8662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122587  Sterimol/B1: 3.17266  Sterimol/B2: 3.56946  Sterimol/B3: 4.59971
  Sterimol/B4: 6.87877  Sterimol/L: 14.4838 
 
 Surface and Volume Properties
  Accessible surface: 540.992  Positive charged surface: 334.606  Negative charged surface: 206.386  Volume: 297.5
  Hydrophobic surface: 427.162  Hydrophilic surface: 113.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01730761
IBS-ZINC00141009