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NCID-ZINC01575630

 MMsINC code: MMs02234392
Type: Neutral
Formula: C8H16O2
SMILES:   OC(=O)C(C(C)C)C(C)C
InChI:   InChI=1/C8H16O2/c1-5(2)7(6(3)4)8(9)10/h5-7H,1-4H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -2.05816  SlogP: 1.9992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283515  Sterimol/B1: 2.53268  Sterimol/B2: 3.24099  Sterimol/B3: 4.31667
  Sterimol/B4: 4.75879  Sterimol/L: 9.32909 
 
 Surface and Volume Properties
  Accessible surface: 335.745  Positive charged surface: 232.082  Negative charged surface: 103.663  Volume: 159.25
  Hydrophobic surface: 194.772  Hydrophilic surface: 140.973
 
 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


MMs02234393
NCID-ZINC01575630