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ACROSORGANICS-ZINC00001953

 MMsINC code: MMs00002672
Type: Neutral
Formula: C8H6O3
SMILES:   O1c2cc(ccc2OC1)C=O
InChI:   InChI=1/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0046 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: 0.020955  Sterimol/B1: 2.27376  Sterimol/B2: 2.66218  Sterimol/B3: 2.99656
  Sterimol/B4: 4.83227  Sterimol/L: 11.0007 
 
 Surface and Volume Properties
  Accessible surface: 312.352  Positive charged surface: 196.99  Negative charged surface: 115.362  Volume: 132.875
  Hydrophobic surface: 195.552  Hydrophilic surface: 116.8
 
 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.