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NCID-ZINC01848626

 MMsINC code: MMs02371440
Type: Neutral
Formula: C8H16O2
SMILES:   OC(C(C)C)C(=O)C(C)C
InChI:   InChI=1/C8H16O2/c1-5(2)7(9)8(10)6(3)4/h5-7,9H,1-4H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -0.861  SlogP: 1.2284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144752  Sterimol/B1: 2.14131  Sterimol/B2: 2.95545  Sterimol/B3: 3.12578
  Sterimol/B4: 5.14222  Sterimol/L: 9.89765 
 
 Surface and Volume Properties
  Accessible surface: 346.503  Positive charged surface: 229.337  Negative charged surface: 117.166  Volume: 161.75
  Hydrophobic surface: 212.682  Hydrophilic surface: 133.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.