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FDA-ZINC03830935

 MMsINC code: MMs01726852
Type: Neutral
Formula: C6H11IO3
SMILES:   ICCC1OC(CO1)CO
InChI:   InChI=1/C6H11IO3/c7-2-1-6-9-4-5(3-8)10-6/h5-6,8H,1-4H2/t5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.055 g/mol  logS: -1.71289  SlogP: 0.5453  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0984251  Sterimol/B1: 2.29038  Sterimol/B2: 3.00873  Sterimol/B3: 3.023
  Sterimol/B4: 4.72372  Sterimol/L: 12.7649 
 
 Surface and Volume Properties
  Accessible surface: 377.533  Positive charged surface: 234.488  Negative charged surface: 143.045  Volume: 163.75
  Hydrophobic surface: 301.863  Hydrophilic surface: 75.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
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Ions/Tautomers related molecules: no related molecules available.