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MDPI-ZINC04273554

 MMsINC code: MMs02186695
Type: Neutral
Formula: C10H14O
SMILES:   O=C1C(CC1=C(C)C)=C(C)C
InChI:   InChI=1/C10H14O/c1-6(2)8-5-9(7(3)4)10(8)11/h5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.221 g/mol  logS: -2.28589  SlogP: 2.632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0736374  Sterimol/B1: 2.25274  Sterimol/B2: 2.52078  Sterimol/B3: 3.48772
  Sterimol/B4: 5.17847  Sterimol/L: 10.9531 
 
 Surface and Volume Properties
  Accessible surface: 377.793  Positive charged surface: 214.572  Negative charged surface: 132.253  Volume: 171.875
  Hydrophobic surface: 317.711  Hydrophilic surface: 60.082
 
 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.