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


OAKWOOD-ZINC04240136

 MMsINC code: MMs02548172
Type: Neutral
Formula: C9H12ClNO
SMILES:   Clc1ccc(cc1)C(O)C(N)C
InChI:   InChI=1/C9H12ClNO/c1-6(11)9(12)7-2-4-8(10)5-3-7/h2-6,9,12H,11H2,1H3/t6-,9-/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)=48.3504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.654 g/mol  logS: -1.90876  SlogP: 1.8161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134874  Sterimol/B1: 2.35684  Sterimol/B2: 2.48456  Sterimol/B3: 4.46267
  Sterimol/B4: 5.03093  Sterimol/L: 12.0869 
 
 Surface and Volume Properties
  Accessible surface: 370.416  Positive charged surface: 195.623  Negative charged surface: 174.793  Volume: 175.125
  Hydrophobic surface: 258.439  Hydrophilic surface: 111.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02548173
OAKWOOD-ZINC04240136