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NCID-ZINC01577880

 MMsINC code: MMs02236059
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4966 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: 0.233904  Sterimol/B1: 2.22477  Sterimol/B2: 2.45541  Sterimol/B3: 4.00157
  Sterimol/B4: 4.48891  Sterimol/L: 11.5951 
 
 Surface and Volume Properties
  Accessible surface: 346.157  Positive charged surface: 263.682  Negative charged surface: 82.4748  Volume: 160.625
  Hydrophobic surface: 165.898  Hydrophilic surface: 180.259
 
 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.