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PUBCHEM-ZINC05441107

 MMsINC code: MMs03269822
Type: Neutral
Formula: C8H16O3
SMILES:   O(C(=O)C(O)C)CCC(C)C
InChI:   InChI=1/C8H16O3/c1-6(2)4-5-11-8(10)7(3)9/h6-7,9H,4-5H2,1-3H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=24.0058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -1.6828  SlogP: 0.9565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565517  Sterimol/B1: 2.21051  Sterimol/B2: 2.84717  Sterimol/B3: 3.20513
  Sterimol/B4: 4.80482  Sterimol/L: 12.5417 
 
 Surface and Volume Properties
  Accessible surface: 393.245  Positive charged surface: 275.339  Negative charged surface: 117.905  Volume: 169.125
  Hydrophobic surface: 246.074  Hydrophilic surface: 147.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.