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APOLLO-ZINC00164962

 MMsINC code: MMs00047587
Type: Neutral
Formula: C7H5IO3
SMILES:   Ic1oc(cc1)\C=C\C(O)=O
InChI:   InChI=1/C7H5IO3/c8-6-3-1-5(11-6)2-4-7(9)10/h1-4H,(H,9,10)/b4-2+

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Potential Energy
Epot(MMFF94)=-0.699354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.018 g/mol  logS: -2.91445  SlogP: 1.982  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.21497e-08  Sterimol/B1: 2.3572  Sterimol/B2: 2.3588  Sterimol/B3: 2.56342
  Sterimol/B4: 6.09047  Sterimol/L: 12.3278 
 
 Surface and Volume Properties
  Accessible surface: 366.268  Positive charged surface: 133.395  Negative charged surface: 232.874  Volume: 159.5
  Hydrophobic surface: 259.883  Hydrophilic surface: 106.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00047588
APOLLO-ZINC00164962