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ACROSORGANICS-ZINC00895087

 MMsINC code: MMs00008128
Type: Neutral
Formula: C3H6O2
SMILES:   OC(=O)CC
InChI:   InChI=1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.20604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 74.079 g/mol  logS: 0.20449  SlogP: 0.481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113469  Sterimol/B1: 2.3746  Sterimol/B2: 2.37589  Sterimol/B3: 2.9038
  Sterimol/B4: 3.01478  Sterimol/L: 8.14808 
 
 Surface and Volume Properties
  Accessible surface: 227.949  Positive charged surface: 149.705  Negative charged surface: 78.2443  Volume: 74
  Hydrophobic surface: 106.418  Hydrophilic surface: 121.531
 
 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


MMs00008129
ACROSORGANICS-ZINC00895087