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NCID-ZINC01571179

 MMsINC code: MMs02231362
Type: Neutral
Formula: C8H16O2
SMILES:   OC(=O)C(C(C)(C)C)CC
InChI:   InChI=1/C8H16O2/c1-5-6(7(9)10)8(2,3)4/h6H,5H2,1-4H3,(H,9,10)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=41.9185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -2.05816  SlogP: 2.1433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287501  Sterimol/B1: 2.89861  Sterimol/B2: 3.19555  Sterimol/B3: 3.62961
  Sterimol/B4: 4.9107  Sterimol/L: 9.25838 
 
 Surface and Volume Properties
  Accessible surface: 332.49  Positive charged surface: 231.436  Negative charged surface: 101.054  Volume: 158.625
  Hydrophobic surface: 193.439  Hydrophilic surface: 139.051
 
 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


MMs02231363
NCID-ZINC01571179