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


ENAMINE-ZINC05262751

 MMsINC code: MMs01604099
Type: Neutral
Formula: C22H22ClNO4
SMILES:   Clc1cc2c(OC(=O)C=C2C)cc1OCC(=O)NC(CCC)c1ccccc1
InChI:   InChI=1/C22H22ClNO4/c1-3-7-18(15-8-5-4-6-9-15)24-21(25)13-27-20-12-19-16(11-17(20)23)14(2)10-22(26)28-19/h4-6,8-12,18H,3,7,13H2,1-2H3,(H,24,25)/t18-/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)=103.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.874 g/mol  logS: -6.87074  SlogP: 4.7942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510177  Sterimol/B1: 2.35326  Sterimol/B2: 2.48458  Sterimol/B3: 5.58142
  Sterimol/B4: 8.86536  Sterimol/L: 18.7606 
 
 Surface and Volume Properties
  Accessible surface: 683.942  Positive charged surface: 376.17  Negative charged surface: 307.772  Volume: 372.125
  Hydrophobic surface: 563.51  Hydrophilic surface: 120.432
 
 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: no related molecules available.