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ACROSORGANICS-ZINC03860524

 MMsINC code: MMs00015436
Type: Ionized
Formula: C2H2IO2-
SMILES:   ICC(=O)[O-]
InChI:   InChI=1/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.91919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.94 g/mol  logS: -1.6551  SlogP: -0.8287  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.420201  Sterimol/B1: 2.11147  Sterimol/B2: 2.94882  Sterimol/B3: 2.95795
  Sterimol/B4: 4.07638  Sterimol/L: 7.39768 
 
 Surface and Volume Properties
  Accessible surface: 239.549  Positive charged surface: 57.2654  Negative charged surface: 182.284  Volume: 83.875
  Hydrophobic surface: 147.907  Hydrophilic surface: 91.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00015435
ACROSORGANICS-ZINC03860524