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ACROSORGANICS-ZINC03860368

 MMsINC code: MMs00015370
Type: Neutral
Formula: C6H12O4
SMILES:   O1C(C)C(O)C(O)CC1O
InChI:   InChI=1/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4+,5+,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.158 g/mol  logS: 0.31589  SlogP: -1.1646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288589  Sterimol/B1: 2.93672  Sterimol/B2: 3.20342  Sterimol/B3: 3.29937
  Sterimol/B4: 4.82977  Sterimol/L: 8.76022 
 
 Surface and Volume Properties
  Accessible surface: 316.121  Positive charged surface: 244.56  Negative charged surface: 71.5608  Volume: 137.625
  Hydrophobic surface: 162.565  Hydrophilic surface: 153.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.