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NCID-ZINC04744407

 MMsINC code: MMs02399958
Type: Neutral
Formula: C11H13I2NO3
SMILES:   Ic1cc(cc(I)c1O)CC(N)C(OCC)=O
InChI:   InChI=1/C11H13I2NO3/c1-2-17-11(16)9(14)5-6-3-7(12)10(15)8(13)4-6/h3-4,9,15H,2,5,14H2,1H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.037 g/mol  logS: -3.46774  SlogP: 2.03427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454445  Sterimol/B1: 2.89317  Sterimol/B2: 3.31696  Sterimol/B3: 4.60337
  Sterimol/B4: 5.83605  Sterimol/L: 15.2065 
 
 Surface and Volume Properties
  Accessible surface: 533.635  Positive charged surface: 249.475  Negative charged surface: 284.16  Volume: 270.125
  Hydrophobic surface: 396.803  Hydrophilic surface: 136.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
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Ions/Tautomers related molecules: no related molecules available.