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


PUBCHEM-ZINC02005609

 MMsINC code: MMs02845940
Type: Neutral
Formula: C17H20ClNO
SMILES:   Clc1ccc(cc1)-c1ccc(cc1)C(O)CCN(C)C
InChI:   InChI=1/C17H20ClNO/c1-19(2)12-11-17(20)15-5-3-13(4-6-15)14-7-9-16(18)10-8-14/h3-10,17,20H,11-12H2,1-2H3/t17-/m1/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)=73.4929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.806 g/mol  logS: -4.41623  SlogP: 4.0876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542173  Sterimol/B1: 3.18734  Sterimol/B2: 3.59334  Sterimol/B3: 3.91456
  Sterimol/B4: 4.08296  Sterimol/L: 18.6177 
 
 Surface and Volume Properties
  Accessible surface: 552.841  Positive charged surface: 327.086  Negative charged surface: 215.499  Volume: 293
  Hydrophobic surface: 512.87  Hydrophilic surface: 39.971
 
 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


MMs02845941
PUBCHEM-ZINC02005609