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


PUBCHEM-ZINC01105387

 MMsINC code: MMs02771154
Type: Neutral
Formula: C19H23NO3
SMILES:   O1N=C(C2C3CCC(C12)C3OC(=O)C)c1c(cc(cc1C)C)C
InChI:   InChI=1/C19H23NO3/c1-9-7-10(2)15(11(3)8-9)17-16-13-5-6-14(19(16)23-20-17)18(13)22-12(4)21/h7-8,13-14,16,18-19H,5-6H2,1-4H3/t13-,14-,16+,18-,19+/m0/s1

Download   format file 
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)=114.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.397 g/mol  logS: -4.51383  SlogP: 3.30246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106209  Sterimol/B1: 3.43335  Sterimol/B2: 3.4376  Sterimol/B3: 4.54219
  Sterimol/B4: 6.69198  Sterimol/L: 14.7537 
 
 Surface and Volume Properties
  Accessible surface: 546.843  Positive charged surface: 347.625  Negative charged surface: 199.217  Volume: 311.125
  Hydrophobic surface: 476.666  Hydrophilic surface: 70.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.