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PUBCHEM-ZINC03869506

 MMsINC code: MMs03078602
Type: Neutral
Formula: C5H10O4
SMILES:   OC(C(O)CO)C(=O)C
InChI:   InChI=1/C5H10O4/c1-3(7)5(9)4(8)2-6/h4-6,8-9H,2H2,1H3/t4-,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.131 g/mol  logS: 0.67837  SlogP: -1.7105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165877  Sterimol/B1: 2.2389  Sterimol/B2: 3.15331  Sterimol/B3: 3.23856
  Sterimol/B4: 4.323  Sterimol/L: 10.1357 
 
 Surface and Volume Properties
  Accessible surface: 304.042  Positive charged surface: 195.946  Negative charged surface: 108.096  Volume: 122.25
  Hydrophobic surface: 143.492  Hydrophilic surface: 160.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.