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PUBCHEM-ZINC02024086

 MMsINC code: MMs02857522
Type: Neutral
Formula: C8H10INO4
SMILES:   IC1C(=O)CC(N(CC(O)=O)C1=O)C
InChI:   InChI=1/C8H10INO4/c1-4-2-5(11)7(9)8(14)10(4)3-6(12)13/h4,7H,2-3H2,1H3,(H,12,13)/t4-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=43.5103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.075 g/mol  logS: -2.15055  SlogP: 0.4844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193762  Sterimol/B1: 2.3911  Sterimol/B2: 2.77767  Sterimol/B3: 3.50536
  Sterimol/B4: 7.79918  Sterimol/L: 10.5734 
 
 Surface and Volume Properties
  Accessible surface: 393.361  Positive charged surface: 188.694  Negative charged surface: 204.668  Volume: 194.25
  Hydrophobic surface: 219.664  Hydrophilic surface: 173.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02857523
PUBCHEM-ZINC02024086