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NCID-ZINC01587732

 MMsINC code: MMs02243449
Type: Neutral
Formula: C12H24O2
SMILES:   OC(=O)C(C(C)(C)C)(CC(C)(C)C)C
InChI:   InChI=1/C12H24O2/c1-10(2,3)8-12(7,9(13)14)11(4,5)6/h8H2,1-7H3,(H,13,14)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=134.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.322 g/mol  logS: -3.80559  SlogP: 3.5596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.345164  Sterimol/B1: 2.28338  Sterimol/B2: 3.22309  Sterimol/B3: 4.96809
  Sterimol/B4: 5.47665  Sterimol/L: 10.9226 
 
 Surface and Volume Properties
  Accessible surface: 392.319  Positive charged surface: 263.786  Negative charged surface: 128.533  Volume: 220.25
  Hydrophobic surface: 233.551  Hydrophilic surface: 158.768
 
 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


MMs02243450
NCID-ZINC01587732