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


PUBCHEM-ZINC02039583

 MMsINC code: MMs02862593
Type: Neutral
Formula: C18H21NO3
SMILES:   O1C2C34C(C(N(CC3)C)Cc3c4c1c(OC)cc3)C=CC2O
InChI:   InChI=1/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12-,13-,17+,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)=135.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.37 g/mol  logS: -2.0596  SlogP: 1.50107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157587  Sterimol/B1: 2.31983  Sterimol/B2: 3.44057  Sterimol/B3: 3.98493
  Sterimol/B4: 8.57615  Sterimol/L: 13.4496 
 
 Surface and Volume Properties
  Accessible surface: 491.936  Positive charged surface: 390.307  Negative charged surface: 101.629  Volume: 282.625
  Hydrophobic surface: 395.446  Hydrophilic surface: 96.49
 
 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


MMs02862594
PUBCHEM-ZINC02039583