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PUBCHEM-ZINC05925554

 MMsINC code: MMs03446267
Type: Neutral
Formula: C8H16O2
SMILES:   OC(=O)C(CC(C)C)CC
InChI:   InChI=1/C8H16O2/c1-4-7(8(9)10)5-6(2)3/h6-7H,4-5H2,1-3H3,(H,9,10)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.087 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: 0.195998  Sterimol/B1: 2.26373  Sterimol/B2: 3.05571  Sterimol/B3: 3.57021
  Sterimol/B4: 5.69356  Sterimol/L: 10.1348 
 
 Surface and Volume Properties
  Accessible surface: 349.912  Positive charged surface: 243.037  Negative charged surface: 106.874  Volume: 157.875
  Hydrophobic surface: 205.497  Hydrophilic surface: 144.415
 
 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


MMs03446268
PUBCHEM-ZINC05925554