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NCID-ZINC01648403

 MMsINC code: MMs02288547
Type: Neutral
Formula: C12H24O2
SMILES:   OC(=O)C(CC(C)(C)C)CC(C)(C)C
InChI:   InChI=1/C12H24O2/c1-11(2,3)7-9(10(13)14)8-12(4,5)6/h9H,7-8H2,1-6H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=72.7526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.322 g/mol  logS: -4.11904  SlogP: 3.5596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185425  Sterimol/B1: 3.18044  Sterimol/B2: 3.21225  Sterimol/B3: 3.64221
  Sterimol/B4: 4.79312  Sterimol/L: 12.1775 
 
 Surface and Volume Properties
  Accessible surface: 412.544  Positive charged surface: 285.296  Negative charged surface: 127.249  Volume: 225.875
  Hydrophobic surface: 265.513  Hydrophilic surface: 147.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02288548
NCID-ZINC01648403