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


PUBCHEM-ZINC00598412

 MMsINC code: MMs02711376
Type: Neutral
Formula: C16H20INO2
SMILES:   Ic1ccc(cc1)C1CC2N(C(CC2)C1C(OC)=O)C
InChI:   InChI=1/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13-,14+,15+/m0/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)=372.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.245 g/mol  logS: -3.25152  SlogP: 3.0305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.309016  Sterimol/B1: 2.88952  Sterimol/B2: 3.3278  Sterimol/B3: 5.11285
  Sterimol/B4: 8.15465  Sterimol/L: 11.8182 
 
 Surface and Volume Properties
  Accessible surface: 490.059  Positive charged surface: 317.888  Negative charged surface: 172.171  Volume: 285.375
  Hydrophobic surface: 459.881  Hydrophilic surface: 30.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02711377
PUBCHEM-ZINC00598412