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MDPI-ZINC04292977

 MMsINC code: MMs02187010
Type: Neutral
Formula: C10H8O
SMILES:   O=C1C=CCc2c1cccc2
InChI:   InChI=1/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-4,6-7H,5H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.173 g/mol  logS: -2.69293  SlogP: 1.98157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0274243  Sterimol/B1: 2.16854  Sterimol/B2: 2.76223  Sterimol/B3: 3.20055
  Sterimol/B4: 5.21593  Sterimol/L: 9.82505 
 
 Surface and Volume Properties
  Accessible surface: 326.225  Positive charged surface: 181.807  Negative charged surface: 144.418  Volume: 146.5
  Hydrophobic surface: 264.666  Hydrophilic surface: 61.559
 
 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.