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ACROSORGANICS-ZINC04284427

 MMsINC code: MMs00018090
Type: Neutral
Formula: C4H8O3
SMILES:   O(C(=O)CO)CC
InChI:   InChI=1/C4H8O3/c1-2-7-4(6)3-5/h5H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.105 g/mol  logS: -0.12338  SlogP: -0.4582  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0551424  Sterimol/B1: 2.1198  Sterimol/B2: 2.375  Sterimol/B3: 2.37562
  Sterimol/B4: 3.71783  Sterimol/L: 10.563 
 
 Surface and Volume Properties
  Accessible surface: 283.649  Positive charged surface: 206.97  Negative charged surface: 76.679  Volume: 99.875
  Hydrophobic surface: 161.493  Hydrophilic surface: 122.156
 
 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.