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ALFAAESAR-ZINC00156031

 MMsINC code: MMs00020021
Type: Neutral
Formula: C11H8O4
SMILES:   Oc1cc2c(cc1C(O)=O)cccc2O
InChI:   InChI=1/C11H8O4/c12-9-3-1-2-6-4-8(11(14)15)10(13)5-7(6)9/h1-5,12-13H,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.181 g/mol  logS: -2.50826  SlogP: 1.9492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00725241  Sterimol/B1: 2.12082  Sterimol/B2: 2.30213  Sterimol/B3: 2.82374
  Sterimol/B4: 5.61399  Sterimol/L: 11.6768 
 
 Surface and Volume Properties
  Accessible surface: 378.379  Positive charged surface: 210.627  Negative charged surface: 156.681  Volume: 179.375
  Hydrophobic surface: 200.4  Hydrophilic surface: 177.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00020022
ALFAAESAR-ZINC00156031