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MDPI-ZINC01602387

 MMsINC code: MMs02175843
Type: Neutral
Formula: C6H10O2
SMILES:   O=C(C(C)(C)C)C=O
InChI:   InChI=1/C6H10O2/c1-6(2,3)5(8)4-7/h4H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -0.56711  SlogP: 0.8005  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.500012  Sterimol/B1: 2.93351  Sterimol/B2: 3.62388  Sterimol/B3: 3.62443
  Sterimol/B4: 3.88433  Sterimol/L: 8.93715 
 
 Surface and Volume Properties
  Accessible surface: 288.665  Positive charged surface: 171.267  Negative charged surface: 117.398  Volume: 120.875
  Hydrophobic surface: 142.009  Hydrophilic surface: 146.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.