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


NCID-ZINC05430755

 MMsINC code: MMs02460821
Type: Neutral
Formula: C19H24ClNO3
SMILES:   ClC1\C(=N/O)\C2(C(C3C(CC2)c2c(cc(OC)cc2)CC3)C1O)C
InChI:   InChI=1/C19H24ClNO3/c1-19-8-7-13-12-6-4-11(24-2)9-10(12)3-5-14(13)15(19)17(22)16(20)18(19)21-23/h4,6,9,13-17,22-23H,3,5,7-8H2,1-2H3/b21-18+/t13-,14-,15+,16-,17-,19-/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)=148.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.858 g/mol  logS: -4.50573  SlogP: 3.98947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655392  Sterimol/B1: 2.06508  Sterimol/B2: 3.77945  Sterimol/B3: 4.93373
  Sterimol/B4: 4.98324  Sterimol/L: 16.9215 
 
 Surface and Volume Properties
  Accessible surface: 544.815  Positive charged surface: 374.419  Negative charged surface: 170.396  Volume: 324
  Hydrophobic surface: 380.042  Hydrophilic surface: 164.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.