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


PUBCHEM-ZINC03755285

 MMsINC code: MMs03070818
Type: Neutral
Formula: C18H17NO2
SMILES:   OC(=O)Cc1c2cc(ccc2[nH]c1-c1ccccc1)CC
InChI:   InChI=1/C18H17NO2/c1-2-12-8-9-16-14(10-12)15(11-17(20)21)18(19-16)13-6-4-3-5-7-13/h3-10,19H,2,11H2,1H3,(H,20,21)

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)=54.8156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.339 g/mol  logS: -5.08997  SlogP: 4.02434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726991  Sterimol/B1: 2.75662  Sterimol/B2: 4.09023  Sterimol/B3: 4.97372
  Sterimol/B4: 5.5168  Sterimol/L: 15.7607 
 
 Surface and Volume Properties
  Accessible surface: 528.263  Positive charged surface: 312.608  Negative charged surface: 212.129  Volume: 280.375
  Hydrophobic surface: 396.545  Hydrophilic surface: 131.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03070819
PUBCHEM-ZINC03755285