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


PUBCHEM-ZINC03874027

 MMsINC code: MMs03082140
Type: Neutral
Formula: C14H8ClNO3
SMILES:   Clc1c2c(ccc1)C(=O)c1c(C2=O)c(O)ccc1N
InChI:   InChI=1/C14H8ClNO3/c15-7-3-1-2-6-10(7)14(19)12-9(17)5-4-8(16)11(12)13(6)18/h1-5,17H,16H2

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)=84.2609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.675 g/mol  logS: -3.97822  SlogP: 2.4032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00914795  Sterimol/B1: 2.097  Sterimol/B2: 2.57477  Sterimol/B3: 3.51389
  Sterimol/B4: 5.94552  Sterimol/L: 12.3387 
 
 Surface and Volume Properties
  Accessible surface: 430.788  Positive charged surface: 229.263  Negative charged surface: 201.524  Volume: 226.125
  Hydrophobic surface: 287.453  Hydrophilic surface: 143.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.