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SIAL-ZINC04583909

 MMsINC code: MMs03924567
Type: Ionized
Formula: C20H11I2O5-
SMILES:   IC1=C2Oc3c(ccc(O)c3I)C(C2C=CC1=O)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C20H12I2O5/c21-16-13(23)7-5-11-15(9-3-1-2-4-10(9)20(25)26)12-6-8-14(24)17(22)19(12)27-18(11)16/h1-8,11,15,24H,(H,25,26)/p-1/t11-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 585.111 g/mol  logS: -7.6289  SlogP: 3.3952  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.186239  Sterimol/B1: 2.41434  Sterimol/B2: 2.9701  Sterimol/B3: 6.42335
  Sterimol/B4: 9.33161  Sterimol/L: 13.7075 
 
 Surface and Volume Properties
  Accessible surface: 590.257  Positive charged surface: 204.225  Negative charged surface: 386.032  Volume: 362.125
  Hydrophobic surface: 437.702  Hydrophilic surface: 152.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03924566
SIAL-ZINC04583909