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PUBCHEM-ZINC02034946

 MMsINC code: MMs02860799
Type: Neutral
Formula: C6H10O3
SMILES:   O(CC(O)CO)CC#C
InChI:   InChI=1/C6H10O3/c1-2-3-9-5-6(8)4-7/h1,6-8H,3-5H2/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.143 g/mol  logS: -0.24675  SlogP: -1.01059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739028  Sterimol/B1: 2.43711  Sterimol/B2: 2.72457  Sterimol/B3: 3.17585
  Sterimol/B4: 3.73781  Sterimol/L: 12.6919 
 
 Surface and Volume Properties
  Accessible surface: 348.768  Positive charged surface: 216.528  Negative charged surface: 132.239  Volume: 133.625
  Hydrophobic surface: 210.384  Hydrophilic surface: 138.384
 
 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.