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APOLLO-ZINC00158547

 MMsINC code: MMs00044958
Type: Neutral
Formula: C8H6O3
SMILES:   O1c2c(OC1)cccc2C=O
InChI:   InChI=1/C8H6O3/c9-4-6-2-1-3-7-8(6)11-5-10-7/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.133 g/mol  logS: -1.34609  SlogP: 1.2278  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0283763  Sterimol/B1: 2.28622  Sterimol/B2: 2.61515  Sterimol/B3: 2.82396
  Sterimol/B4: 6.02712  Sterimol/L: 9.42412 
 
 Surface and Volume Properties
  Accessible surface: 311.978  Positive charged surface: 197.77  Negative charged surface: 114.208  Volume: 133.625
  Hydrophobic surface: 199.946  Hydrophilic surface: 112.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.