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CHEMSTAR-ZINC00164945

 MMsINC code: MMs01073292
Type: Neutral
Formula: C5H10O4
SMILES:   O1CC(O)C(O)CC1O
InChI:   InChI=1/C5H10O4/c6-3-1-5(8)9-2-4(3)7/h3-8H,1-2H2/t3-,4-,5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.131 g/mol  logS: 0.6431  SlogP: -1.5531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173652  Sterimol/B1: 2.64121  Sterimol/B2: 3.08275  Sterimol/B3: 3.26682
  Sterimol/B4: 4.89108  Sterimol/L: 9.13026 
 
 Surface and Volume Properties
  Accessible surface: 297.963  Positive charged surface: 222.127  Negative charged surface: 75.8358  Volume: 117.875
  Hydrophobic surface: 133.408  Hydrophilic surface: 164.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.