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PUBCHEM-ZINC05997357

 MMsINC code: MMs03481358
Type: Neutral
Formula: C4H8O4
SMILES:   O(C(=O)C(O)CO)C
InChI:   InChI=1/C4H8O4/c1-8-4(7)3(6)2-5/h3,5-6H,2H2,1H3/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.104 g/mol  logS: 0.40637  SlogP: -1.4874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977584  Sterimol/B1: 2.61217  Sterimol/B2: 2.7213  Sterimol/B3: 3.14345
  Sterimol/B4: 3.96869  Sterimol/L: 9.54888 
 
 Surface and Volume Properties
  Accessible surface: 292.462  Positive charged surface: 221.5  Negative charged surface: 70.9625  Volume: 106.625
  Hydrophobic surface: 153.906  Hydrophilic surface: 138.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.