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


PUBCHEM-ZINC02042907

 MMsINC code: MMs02863822
Type: Neutral
Formula: C8H14INO3
SMILES:   ICC(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C8H14INO3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t6-/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)=32.8028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.108 g/mol  logS: -3.12664  SlogP: 1.0369  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.201395  Sterimol/B1: 1.99737  Sterimol/B2: 3.34839  Sterimol/B3: 4.79487
  Sterimol/B4: 6.30346  Sterimol/L: 12.4506 
 
 Surface and Volume Properties
  Accessible surface: 433.181  Positive charged surface: 228.366  Negative charged surface: 204.815  Volume: 204.625
  Hydrophobic surface: 273.269  Hydrophilic surface: 159.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02863823
PUBCHEM-ZINC02042907