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ACROSORGANICS-ZINC01699873

 MMsINC code: MMs00011325
Type: Neutral
Formula: C4H8O3
SMILES:   O(C(=O)C)CCO
InChI:   InChI=1/C4H8O3/c1-4(6)7-3-2-5/h5H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.4418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.105 g/mol  logS: 0.19647  SlogP: -0.4582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780198  Sterimol/B1: 2.44479  Sterimol/B2: 2.63674  Sterimol/B3: 2.69597
  Sterimol/B4: 3.74526  Sterimol/L: 9.57787 
 
 Surface and Volume Properties
  Accessible surface: 284.807  Positive charged surface: 205.891  Negative charged surface: 78.9163  Volume: 101.5
  Hydrophobic surface: 187.034  Hydrophilic surface: 97.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.