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MDPI-ZINC04273483

 MMsINC code: MMs02186631
Type: Neutral
Formula: C7H10O
SMILES:   O=C1CCC=C1CC
InChI:   InChI=1/C7H10O/c1-2-6-4-3-5-7(6)8/h4H,2-3,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.2813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.156 g/mol  logS: -0.87256  SlogP: 1.6857  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148402  Sterimol/B1: 2.16456  Sterimol/B2: 3.44952  Sterimol/B3: 3.70898
  Sterimol/B4: 3.97889  Sterimol/L: 9.20224 
 
 Surface and Volume Properties
  Accessible surface: 298.521  Positive charged surface: 196.206  Negative charged surface: 102.315  Volume: 123.875
  Hydrophobic surface: 217.834  Hydrophilic surface: 80.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.