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NCID-ZINC01577879

 MMsINC code: MMs02236058
Type: Neutral
Formula: C7H16O4
SMILES:   OC(CC(O)(CO)C)(CO)C
InChI:   InChI=1/C7H16O4/c1-6(10,4-8)3-7(2,11)5-9/h8-11H,3-5H2,1-2H3/t6-,7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.201 g/mol  logS: 0.36343  SlogP: -1.1369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263528  Sterimol/B1: 2.23723  Sterimol/B2: 2.70706  Sterimol/B3: 4.4231
  Sterimol/B4: 4.58208  Sterimol/L: 10.5675 
 
 Surface and Volume Properties
  Accessible surface: 346.276  Positive charged surface: 256.999  Negative charged surface: 89.2767  Volume: 158.75
  Hydrophobic surface: 168.64  Hydrophilic surface: 177.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.