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


NCID-ZINC04887351

 MMsINC code: MMs02412714
Type: Neutral
Formula: C18H23NO3
SMILES:   O1C2C3C4(C(N(CC4)C)Cc4c3c1c(OC)cc4)CCC2O
InChI:   InChI=1/C18H23NO3/c1-19-8-7-18-6-5-11(20)16-15(18)14-10(9-13(18)19)3-4-12(21-2)17(14)22-16/h3-4,11,13,15-16,20H,5-9H2,1-2H3/t11-,13+,15-,16+,18+/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)=141.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -2.27717  SlogP: 1.94107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097196  Sterimol/B1: 1.969  Sterimol/B2: 2.52182  Sterimol/B3: 4.33636
  Sterimol/B4: 9.38619  Sterimol/L: 13.9478 
 
 Surface and Volume Properties
  Accessible surface: 499.31  Positive charged surface: 393.641  Negative charged surface: 105.668  Volume: 289.875
  Hydrophobic surface: 421.648  Hydrophilic surface: 77.662
 
 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


MMs02412715
NCID-ZINC04887351