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


KEYORGANICS-ZINC04014658

 MMsINC code: MMs02116255
Type: Neutral
Formula: C19H19NO3
SMILES:   O=C1N(Cc2c1cccc2)C(CC(O)=O)c1ccc(cc1)CC
InChI:   InChI=1/C19H19NO3/c1-2-13-7-9-14(10-8-13)17(11-18(21)22)20-12-15-5-3-4-6-16(15)19(20)23/h3-10,17H,2,11-12H2,1H3,(H,21,22)/t17-/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)=58.3632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.365 g/mol  logS: -4.18222  SlogP: 3.78267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142301  Sterimol/B1: 2.74361  Sterimol/B2: 3.92362  Sterimol/B3: 4.28329
  Sterimol/B4: 8.44117  Sterimol/L: 14.1363 
 
 Surface and Volume Properties
  Accessible surface: 558.547  Positive charged surface: 328.657  Negative charged surface: 229.89  Volume: 305.5
  Hydrophobic surface: 414.396  Hydrophilic surface: 144.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02116256
KEYORGANICS-ZINC04014658