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MDPI-ZINC03846283

 MMsINC code: MMs02179744
Type: Neutral
Formula: C17H30O3
SMILES:   O(C(=O)C(C(C)C)C(=O)C)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C17H30O3/c1-10(2)14-8-7-12(5)9-15(14)20-17(19)16(11(3)4)13(6)18/h10-12,14-16H,7-9H2,1-6H3/t12-,14+,15+,16-/m0/s1

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Potential Energy
Epot(MMFF94)=54.3841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.424 g/mol  logS: -4.67012  SlogP: 3.8516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196316  Sterimol/B1: 2.18484  Sterimol/B2: 2.66002  Sterimol/B3: 5.08749
  Sterimol/B4: 9.03244  Sterimol/L: 12.8099 
 
 Surface and Volume Properties
  Accessible surface: 534.578  Positive charged surface: 373.785  Negative charged surface: 160.793  Volume: 305.625
  Hydrophobic surface: 409.639  Hydrophilic surface: 124.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.