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NCID-ZINC01587708

 MMsINC code: MMs02243428
Type: Neutral
Formula: C8H16O2
SMILES:   OC(=O)C(CC(C)(C)C)C
InChI:   InChI=1/C8H16O2/c1-6(7(9)10)5-8(2,3)4/h6H,5H2,1-4H3,(H,9,10)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4857 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: 0.30325  Sterimol/B1: 2.51073  Sterimol/B2: 3.05822  Sterimol/B3: 3.58773
  Sterimol/B4: 5.41376  Sterimol/L: 9.63372 
 
 Surface and Volume Properties
  Accessible surface: 337.412  Positive charged surface: 229.317  Negative charged surface: 108.095  Volume: 157.125
  Hydrophobic surface: 197.843  Hydrophilic surface: 139.569
 
 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


MMs02243429
NCID-ZINC01587708