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


PUBCHEM-ZINC00577776

 MMsINC code: MMs02708838
Type: Neutral
Formula: C14H13ClN2O4
SMILES:   Clc1cc(OC(C(=O)NNC(=O)c2occc2)C)ccc1
InChI:   InChI=1/C14H13ClN2O4/c1-9(21-11-5-2-4-10(15)8-11)13(18)16-17-14(19)12-6-3-7-20-12/h2-9H,1H3,(H,16,18)(H,17,19)/t9-/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)=78.9214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.721 g/mol  logS: -4.47329  SlogP: 2.1615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303171  Sterimol/B1: 2.31222  Sterimol/B2: 2.42666  Sterimol/B3: 4.49401
  Sterimol/B4: 5.81616  Sterimol/L: 18.6002 
 
 Surface and Volume Properties
  Accessible surface: 551.722  Positive charged surface: 255.231  Negative charged surface: 296.491  Volume: 268.625
  Hydrophobic surface: 410.472  Hydrophilic surface: 141.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.