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SIAL-ZINC04531117

 MMsINC code: MMs03917720
Type: Neutral
Formula: C8H16O4
SMILES:   O(C)C1(OC)CC(O)CC(O)C1
InChI:   InChI=1/C8H16O4/c1-11-8(12-2)4-6(9)3-7(10)5-8/h6-7,9-10H,3-5H2,1-2H3/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=36.6833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.212 g/mol  logS: -0.28085  SlogP: -0.1188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281925  Sterimol/B1: 3.15392  Sterimol/B2: 3.19224  Sterimol/B3: 4.17797
  Sterimol/B4: 4.78415  Sterimol/L: 10.1747 
 
 Surface and Volume Properties
  Accessible surface: 356.062  Positive charged surface: 300.044  Negative charged surface: 56.0183  Volume: 170
  Hydrophobic surface: 258.69  Hydrophilic surface: 97.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.