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


ENAMINE-ZINC05220153

 MMsINC code: MMs01600997
Type: Neutral
Formula: C15H14ClNO4
SMILES:   Clc1ccc(cc1)C(=O)C(OC(=O)c1c(noc1C)C)C
InChI:   InChI=1/C15H14ClNO4/c1-8-13(9(2)21-17-8)15(19)20-10(3)14(18)11-4-6-12(16)7-5-11/h4-7,10H,1-3H3/t10-/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)=74.0203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.733 g/mol  logS: -4.20049  SlogP: 3.37304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744574  Sterimol/B1: 2.16454  Sterimol/B2: 3.04682  Sterimol/B3: 4.18969
  Sterimol/B4: 6.92712  Sterimol/L: 16.2873 
 
 Surface and Volume Properties
  Accessible surface: 539.105  Positive charged surface: 236.62  Negative charged surface: 302.485  Volume: 275.5
  Hydrophobic surface: 435.876  Hydrophilic surface: 103.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.