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


PUBCHEM-ZINC04102202

 MMsINC code: MMs03091687
Type: Neutral
Formula: C18H21NO3
SMILES:   O1C2C34C(C(N(CC3)C)Cc3c4c1c(O)cc3)C=CC2OC
InChI:   InChI=1/C18H21NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,11-12,14,17,20H,7-9H2,1-2H3/t11-,12+,14-,17-,18-/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)=135.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.37 g/mol  logS: -1.99245  SlogP: 1.85217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278763  Sterimol/B1: 3.67511  Sterimol/B2: 4.31253  Sterimol/B3: 4.59195
  Sterimol/B4: 5.33279  Sterimol/L: 12.6577 
 
 Surface and Volume Properties
  Accessible surface: 469.803  Positive charged surface: 374.381  Negative charged surface: 95.4225  Volume: 281.5
  Hydrophobic surface: 391.706  Hydrophilic surface: 78.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03091688
PUBCHEM-ZINC04102202