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PUBCHEM-ZINC06483258

 MMsINC code: MMs03759633
Type: Neutral
Formula: C12H17IN2O6
SMILES:   ICC(OC)C1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O
InChI:   InChI=1/C12H17IN2O6/c1-20-8(3-13)6-4-15(12(19)14-11(6)18)10-2-7(17)9(5-16)21-10/h4,7-10,16-17H,2-3,5H2,1H3,(H,14,18,19)/t7-,8+,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.18 g/mol  logS: -2.23646  SlogP: -0.6597  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106182  Sterimol/B1: 2.36594  Sterimol/B2: 4.15011  Sterimol/B3: 4.15175
  Sterimol/B4: 5.92074  Sterimol/L: 15.4338 
 
 Surface and Volume Properties
  Accessible surface: 545.124  Positive charged surface: 347.972  Negative charged surface: 197.153  Volume: 281.5
  Hydrophobic surface: 342.928  Hydrophilic surface: 202.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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
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Ions/Tautomers related molecules: no related molecules available.