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ALFAAESAR-ZINC02566024

 MMsINC code: MMs00023846
Type: Neutral
Formula: C7H6O3
SMILES:   Oc1cc(cc(O)c1)C=O
InChI:   InChI=1/C7H6O3/c8-4-5-1-6(9)3-7(10)2-5/h1-4,9-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.122 g/mol  logS: -0.66709  SlogP: 0.9103  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0185891  Sterimol/B1: 2.097  Sterimol/B2: 2.37078  Sterimol/B3: 2.8577
  Sterimol/B4: 5.42214  Sterimol/L: 9.20341 
 
 Surface and Volume Properties
  Accessible surface: 305.667  Positive charged surface: 182.927  Negative charged surface: 122.74  Volume: 122.75
  Hydrophobic surface: 140.285  Hydrophilic surface: 165.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.