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


CHEMBRIDGE-ZINC00049408

 MMsINC code: MMs00584961
Type: Neutral
Formula: C18H19NO3
SMILES:   OC(=O)c1ccccc1-c1ccccc1C(=O)NCC(C)C
InChI:   InChI=1/C18H19NO3/c1-12(2)11-19-17(20)15-9-5-3-7-13(15)14-8-4-6-10-16(14)18(21)22/h3-10,12H,11H2,1-2H3,(H,19,20)(H,21,22)

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)=85.6401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.354 g/mol  logS: -4.65754  SlogP: 3.4376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150633  Sterimol/B1: 4.17436  Sterimol/B2: 4.50758  Sterimol/B3: 5.71206
  Sterimol/B4: 5.8361  Sterimol/L: 13.3828 
 
 Surface and Volume Properties
  Accessible surface: 536.181  Positive charged surface: 339.041  Negative charged surface: 195.238  Volume: 294.625
  Hydrophobic surface: 412.854  Hydrophilic surface: 123.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00584962
CHEMBRIDGE-ZINC00049408