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


CHEMBRIDGE-ZINC04371572

 MMsINC code: MMs00768890
Type: Neutral
Formula: C16H18INO3
SMILES:   Ic1ccc(NC(=O)C2CC(C)=C(CC2C(O)=O)C)cc1
InChI:   InChI=1/C16H18INO3/c1-9-7-13(14(16(20)21)8-10(9)2)15(19)18-12-5-3-11(17)4-6-12/h3-6,13-14H,7-8H2,1-2H3,(H,18,19)(H,20,21)/t13-,14+/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)=59.4731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.228 g/mol  logS: -3.16659  SlogP: 3.6769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203157  Sterimol/B1: 2.62116  Sterimol/B2: 2.82831  Sterimol/B3: 4.78801
  Sterimol/B4: 7.66441  Sterimol/L: 14.7119 
 
 Surface and Volume Properties
  Accessible surface: 546.278  Positive charged surface: 293.694  Negative charged surface: 252.583  Volume: 296.875
  Hydrophobic surface: 447.738  Hydrophilic surface: 98.54
 
 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


MMs00768891
CHEMBRIDGE-ZINC04371572