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PUBCHEM-ZINC02044470

 MMsINC code: MMs02864391
Type: Neutral
Formula: C10H10INO4
SMILES:   IC(C(=O)Nc1cc(O)c(cc1)C(O)=O)C
InChI:   InChI=1/C10H10INO4/c1-5(11)9(14)12-6-2-3-7(10(15)16)8(13)4-6/h2-5,13H,1H3,(H,12,14)(H,15,16)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.097 g/mol  logS: -3.3299  SlogP: 2.2723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477991  Sterimol/B1: 2.19789  Sterimol/B2: 3.72963  Sterimol/B3: 4.0905
  Sterimol/B4: 5.06276  Sterimol/L: 13.9063 
 
 Surface and Volume Properties
  Accessible surface: 451.087  Positive charged surface: 226.231  Negative charged surface: 224.857  Volume: 220.25
  Hydrophobic surface: 262.496  Hydrophilic surface: 188.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02864392
PUBCHEM-ZINC02044470