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PUBCHEM-ZINC02564302

 MMsINC code: MMs02901674
Type: Neutral
Formula: C4H8O3
SMILES:   O(C(=O)CCO)C
InChI:   InChI=1/C4H8O3/c1-7-4(6)2-3-5/h5H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.21008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.105 g/mol  logS: 0.32191  SlogP: -0.4582  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0579503  Sterimol/B1: 2.37547  Sterimol/B2: 2.37562  Sterimol/B3: 2.85684
  Sterimol/B4: 2.9148  Sterimol/L: 10.4983 
 
 Surface and Volume Properties
  Accessible surface: 282.671  Positive charged surface: 222.089  Negative charged surface: 60.5819  Volume: 99.75
  Hydrophobic surface: 183.349  Hydrophilic surface: 99.322
 
 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.