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NCID-ZINC05179373

 MMsINC code: MMs02445799
Type: Neutral
Formula: C14H16INO5
SMILES:   IC1C(O)C(N(OC1C(OC)=O)C(=O)c1ccccc1)C
InChI:   InChI=1/C14H16INO5/c1-8-11(17)10(15)12(14(19)20-2)21-16(8)13(18)9-6-4-3-5-7-9/h3-8,10-12,17H,1-2H3/t8-,10-,11+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.188 g/mol  logS: -4.16953  SlogP: 1.5885  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.085127  Sterimol/B1: 2.41439  Sterimol/B2: 3.73296  Sterimol/B3: 4.36675
  Sterimol/B4: 8.71547  Sterimol/L: 13.4132 
 
 Surface and Volume Properties
  Accessible surface: 517.292  Positive charged surface: 296.326  Negative charged surface: 220.966  Volume: 287.625
  Hydrophobic surface: 412.61  Hydrophilic surface: 104.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.