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


AURORAFEINCHEMIE-ZINC00184615

 MMsINC code: MMs00446166
Type: Neutral
Formula: C16H15NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H15NO3/c18-15(11-6-1-2-7-12(11)16(19)20)13-9-17-14-8-4-3-5-10(13)14/h1-5,8-9,11-12,17H,6-7H2,(H,19,20)/t11-,12+/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)=49.9978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.3 g/mol  logS: -1.90699  SlogP: 3.0176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176161  Sterimol/B1: 2.40444  Sterimol/B2: 3.18568  Sterimol/B3: 4.73822
  Sterimol/B4: 6.1268  Sterimol/L: 12.67 
 
 Surface and Volume Properties
  Accessible surface: 470.506  Positive charged surface: 288.165  Negative charged surface: 176.279  Volume: 253.75
  Hydrophobic surface: 323.863  Hydrophilic surface: 146.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00446167
AURORAFEINCHEMIE-ZINC00184615