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


PUBCHEM-ZINC06381426

 MMsINC code: MMs03695822
Type: Neutral
Formula: C15H20ClNO2
SMILES:   Clc1cc2c(NC(OC2(C(C)(C)C)CCC)=O)cc1
InChI:   InChI=1/C15H20ClNO2/c1-5-8-15(14(2,3)4)11-9-10(16)6-7-12(11)17-13(18)19-15/h6-7,9H,5,8H2,1-4H3,(H,17,18)/t15-/m0/s1

Download   format file 
Drug Similarity  |  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)=106.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.783 g/mol  logS: -4.4972  SlogP: 5.2551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.456199  Sterimol/B1: 2.30009  Sterimol/B2: 2.90763  Sterimol/B3: 6.10892
  Sterimol/B4: 9.12562  Sterimol/L: 10.4781 
 
 Surface and Volume Properties
  Accessible surface: 472.058  Positive charged surface: 257.992  Negative charged surface: 214.066  Volume: 262.5
  Hydrophobic surface: 333.658  Hydrophilic surface: 138.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.