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


NCID-ZINC05049146

 MMsINC code: MMs02433046
Type: Neutral
Formula: C9H16INO
SMILES:   IC1CCCCCC1NC(=O)C
InChI:   InChI=1/C9H16INO/c1-7(12)11-9-6-4-2-3-5-8(9)10/h8-9H,2-6H2,1H3,(H,11,12)/t8-,9+/m0/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)=65.9402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.137 g/mol  logS: -3.04988  SlogP: 2.6787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147396  Sterimol/B1: 2.55357  Sterimol/B2: 3.90687  Sterimol/B3: 3.96953
  Sterimol/B4: 4.70415  Sterimol/L: 11.6849 
 
 Surface and Volume Properties
  Accessible surface: 384.434  Positive charged surface: 239.748  Negative charged surface: 144.686  Volume: 198.75
  Hydrophobic surface: 349.887  Hydrophilic surface: 34.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.