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PUBCHEM-ZINC00395641

 MMsINC code: MMs02673172
Type: Neutral
Formula: C5H10O3
SMILES:   O(C(=O)C(CO)C)C
InChI:   InChI=1/C5H10O3/c1-4(3-6)5(7)8-2/h4,6H,3H2,1-2H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.45099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.132 g/mol  logS: 0.12014  SlogP: -0.2122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090122  Sterimol/B1: 2.18185  Sterimol/B2: 2.57032  Sterimol/B3: 3.18599
  Sterimol/B4: 4.84656  Sterimol/L: 10.3973 
 
 Surface and Volume Properties
  Accessible surface: 306.376  Positive charged surface: 243.87  Negative charged surface: 62.5054  Volume: 117.75
  Hydrophobic surface: 203.351  Hydrophilic surface: 103.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.