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ACROSORGANICS-ZINC05224164

 MMsINC code: MMs00018726
Type: Neutral
Formula: C2H4O2
SMILES:   OC(=O)C
InChI:   InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.09686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 60.052 g/mol  logS: 0.40626  SlogP: 0.0909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107355  Sterimol/B1: 2.37492  Sterimol/B2: 2.37507  Sterimol/B3: 2.40942
  Sterimol/B4: 3.23074  Sterimol/L: 6.73577 
 
 Surface and Volume Properties
  Accessible surface: 198.058  Positive charged surface: 115.692  Negative charged surface: 82.3658  Volume: 57.25
  Hydrophobic surface: 88.6828  Hydrophilic surface: 109.3752
 
 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


MMs00018727
ACROSORGANICS-ZINC05224164