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MDPI-ZINC01586603

 MMsINC code: MMs02175805
Type: Neutral
Formula: C8H14O2
SMILES:   O=C(/C(=C(\O)/C)/C(C)C)C
InChI:   InChI=1/C8H14O2/c1-5(2)8(6(3)9)7(4)10/h5,9H,1-4H3/b8-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -1.1639  SlogP: 2.0634  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.288571  Sterimol/B1: 2.44691  Sterimol/B2: 4.01167  Sterimol/B3: 4.46747
  Sterimol/B4: 4.71756  Sterimol/L: 9.2895 
 
 Surface and Volume Properties
  Accessible surface: 342.657  Positive charged surface: 221.004  Negative charged surface: 121.653  Volume: 154.75
  Hydrophobic surface: 236.47  Hydrophilic surface: 106.187
 
 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


MMs02175807
MDPI-ZINC01586603


MMs02175806
MDPI-ZINC01586603