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PUBCHEM-ZINC05859221

 MMsINC code: MMs03421417
Type: Neutral
Formula: C9H20O3
SMILES:   O(C(C)(C)C)CC(O)COCC
InChI:   InChI=1/C9H20O3/c1-5-11-6-8(10)7-12-9(2,3)4/h8,10H,5-7H2,1-4H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=48.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.256 g/mol  logS: -0.98212  SlogP: 1.1989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783087  Sterimol/B1: 3.11324  Sterimol/B2: 3.53583  Sterimol/B3: 3.54336
  Sterimol/B4: 3.84555  Sterimol/L: 14.4318 
 
 Surface and Volume Properties
  Accessible surface: 432.965  Positive charged surface: 327.116  Negative charged surface: 105.849  Volume: 194.875
  Hydrophobic surface: 302.619  Hydrophilic surface: 130.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.