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


IBS-ZINC02139071

 MMsINC code: MMs01794499
Type: Neutral
Formula: C15H20ClNO
SMILES:   Clc1ccc(cc1)C1NCCC2(O)C1CCCC2
InChI:   InChI=1/C15H20ClNO/c16-12-6-4-11(5-7-12)14-13-3-1-2-8-15(13,18)9-10-17-14/h4-7,13-14,17-18H,1-3,8-10H2/t13-,14+,15+/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)=151.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.784 g/mol  logS: -3.35344  SlogP: 3.3912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29913  Sterimol/B1: 3.81289  Sterimol/B2: 3.9028  Sterimol/B3: 4.41664
  Sterimol/B4: 5.32239  Sterimol/L: 11.8652 
 
 Surface and Volume Properties
  Accessible surface: 442.059  Positive charged surface: 287.51  Negative charged surface: 154.549  Volume: 250.5
  Hydrophobic surface: 397.05  Hydrophilic surface: 45.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01794500
IBS-ZINC02139071