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PUBCHEM-ZINC04538311

 MMsINC code: MMs03131300
Type: Neutral
Formula: C4H6O4
SMILES:   O1CC(O)C(O)C1=O
InChI:   InChI=1/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2/t2-,3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.088 g/mol  logS: 0.25753  SlogP: -1.735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234603  Sterimol/B1: 2.47139  Sterimol/B2: 2.48062  Sterimol/B3: 3.03877
  Sterimol/B4: 4.205  Sterimol/L: 7.36767 
 
 Surface and Volume Properties
  Accessible surface: 259.459  Positive charged surface: 173.402  Negative charged surface: 86.0576  Volume: 96
  Hydrophobic surface: 91.7835  Hydrophilic surface: 167.6755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.