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CHEMBLOCK-ZINC04582883

 MMsINC code: MMs00559712
Type: Neutral
Formula: C13H8O3
SMILES:   o1c2c(cc(cc2)C(O)=O)c2c1cccc2
InChI:   InChI=1/C13H8O3/c14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-7H,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.204 g/mol  logS: -4.64629  SlogP: 3.2842  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.97756e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09875  Sterimol/B3: 2.64788
  Sterimol/B4: 5.88943  Sterimol/L: 13.6705 
 
 Surface and Volume Properties
  Accessible surface: 402.946  Positive charged surface: 206.305  Negative charged surface: 185.785  Volume: 193.625
  Hydrophobic surface: 294.972  Hydrophilic surface: 107.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00559713
CHEMBLOCK-ZINC04582883