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


CHEMDIV-ZINC01096789

 MMsINC code: MMs00862658
Type: Neutral
Formula: C17H19NO3
SMILES:   o1nc2c(C(C(C(=O)C)C(O)(C2)C)c2ccccc2)c1C
InChI:   InChI=1/C17H19NO3/c1-10(19)16-15(12-7-5-4-6-8-12)14-11(2)21-18-13(14)9-17(16,3)20/h4-8,15-16,20H,9H2,1-3H3/t15-,16+,17+/m1/s1

Download   format file 
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)=85.6148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.343 g/mol  logS: -2.57876  SlogP: 2.62719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233797  Sterimol/B1: 2.74911  Sterimol/B2: 3.14758  Sterimol/B3: 4.51523
  Sterimol/B4: 8.1765  Sterimol/L: 11.9644 
 
 Surface and Volume Properties
  Accessible surface: 482.325  Positive charged surface: 291.788  Negative charged surface: 190.537  Volume: 275.875
  Hydrophobic surface: 390.505  Hydrophilic surface: 91.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.