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PUBCHEM-ZINC05837594

MMsINC code: MMs03408861

Type: Neutral
Formula: C9H18O2
SMILES:   OC(=O)C(C(CCC)C)(C)C
InChI:   InChI=1/C9H18O2/c1-5-6-7(2)9(3,4)8(10)11/h7H,5-6H2,1-4H3,(H,10,11)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=33.9733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -2.25993  SlogP: 2.5334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185128  Sterimol/B1: 3.26312  Sterimol/B2: 3.30339  Sterimol/B3: 3.4073
  Sterimol/B4: 4.31074  Sterimol/L: 11.8712 
 
 Surface and Volume Properties
  Accessible surface: 363.017  Positive charged surface: 247.989  Negative charged surface: 115.028  Volume: 175.25
  Hydrophobic surface: 214.181  Hydrophilic surface: 148.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03408862
PUBCHEM-ZINC05837594