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


CHEMDIV-ZINC07000144

 MMsINC code: MMs01069138
Type: Neutral
Formula: C15H15ClN2O2
SMILES:   Clc1ccc(NC(=O)c2noc3c2CC(CC3)C)cc1
InChI:   InChI=1/C15H15ClN2O2/c1-9-2-7-13-12(8-9)14(18-20-13)15(19)17-11-5-3-10(16)4-6-11/h3-6,9H,2,7-8H2,1H3,(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)=69.4124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.75 g/mol  logS: -4.49246  SlogP: 3.70504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323313  Sterimol/B1: 2.12157  Sterimol/B2: 2.56252  Sterimol/B3: 3.41838
  Sterimol/B4: 6.70999  Sterimol/L: 16.1735 
 
 Surface and Volume Properties
  Accessible surface: 511.182  Positive charged surface: 286.019  Negative charged surface: 225.163  Volume: 264.75
  Hydrophobic surface: 423.539  Hydrophilic surface: 87.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.