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PUBCHEM-ZINC06035993

 MMsINC code: MMs03505739
Type: Neutral
Formula: C10H20O2
SMILES:   OC(=O)C(C(C(C)(C)C)C)(C)C
InChI:   InChI=1/C10H20O2/c1-7(9(2,3)4)10(5,6)8(11)12/h7H,1-6H3,(H,11,12)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=152.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -2.77515  SlogP: 2.7794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.368768  Sterimol/B1: 1.97695  Sterimol/B2: 3.18567  Sterimol/B3: 3.69295
  Sterimol/B4: 5.65335  Sterimol/L: 10.6218 
 
 Surface and Volume Properties
  Accessible surface: 355.672  Positive charged surface: 230.629  Negative charged surface: 125.043  Volume: 184.625
  Hydrophobic surface: 188.778  Hydrophilic surface: 166.894
 
 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


MMs03505740
PUBCHEM-ZINC06035993