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MDPI-ZINC03847809

 MMsINC code: MMs02181327
Type: Neutral
Formula: C9H8O
SMILES:   O=C1Cc2c1cc(cc2)C
InChI:   InChI=1/C9H8O/c1-6-2-3-7-5-9(10)8(7)4-6/h2-4H,5H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.162 g/mol  logS: -2.34758  SlogP: 1.73379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352172  Sterimol/B1: 2.39558  Sterimol/B2: 2.51217  Sterimol/B3: 3.61902
  Sterimol/B4: 4.52615  Sterimol/L: 9.67847 
 
 Surface and Volume Properties
  Accessible surface: 320.905  Positive charged surface: 150.918  Negative charged surface: 127.361  Volume: 137.125
  Hydrophobic surface: 262.795  Hydrophilic surface: 58.11
 
 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.