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


CHEMDIV-ZINC00517812

 MMsINC code: MMs00854378
Type: Neutral
Formula: C19H17NO3
SMILES:   OC(=O)C(CC(=O)c1ccc(cc1)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H17NO3/c1-12-6-8-13(9-7-12)18(21)10-15(19(22)23)16-11-20-17-5-3-2-4-14(16)17/h2-9,11,15,20H,10H2,1H3,(H,22,23)/t15-/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)=59.3611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.349 g/mol  logS: -4.0353  SlogP: 3.91752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949629  Sterimol/B1: 2.55625  Sterimol/B2: 4.24676  Sterimol/B3: 4.41401
  Sterimol/B4: 6.55699  Sterimol/L: 17.0662 
 
 Surface and Volume Properties
  Accessible surface: 558.944  Positive charged surface: 309.891  Negative charged surface: 245.599  Volume: 297.125
  Hydrophobic surface: 418.088  Hydrophilic surface: 140.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00854379
CHEMDIV-ZINC00517812