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


PUBCHEM-ZINC00444597

 MMsINC code: MMs02684743
Type: Neutral
Formula: C15H15ClN2O3
SMILES:   Clc1cc(NC(=O)CCC)ccc1NC(=O)c1occc1
InChI:   InChI=1/C15H15ClN2O3/c1-2-4-14(19)17-10-6-7-12(11(16)9-10)18-15(20)13-5-3-8-21-13/h3,5-9H,2,4H2,1H3,(H,17,19)(H,18,20)

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)=64.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.749 g/mol  logS: -4.76717  SlogP: 3.9239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102064  Sterimol/B1: 2.55775  Sterimol/B2: 2.75635  Sterimol/B3: 4.34443
  Sterimol/B4: 4.46654  Sterimol/L: 19.3291 
 
 Surface and Volume Properties
  Accessible surface: 561.348  Positive charged surface: 303.511  Negative charged surface: 257.837  Volume: 277.125
  Hydrophobic surface: 447.857  Hydrophilic surface: 113.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.