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ACROSORGANICS-ZINC00284966

 MMsINC code: MMs00006633
Type: Neutral
Formula: C13H10O3
SMILES:   O(c1cc(ccc1)C(O)=O)c1ccccc1
InChI:   InChI=1/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.22 g/mol  logS: -3.13699  SlogP: 3.1771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120885  Sterimol/B1: 3.06802  Sterimol/B2: 3.50454  Sterimol/B3: 4.59872
  Sterimol/B4: 5.07607  Sterimol/L: 13.1837 
 
 Surface and Volume Properties
  Accessible surface: 422.798  Positive charged surface: 228.674  Negative charged surface: 194.124  Volume: 204.125
  Hydrophobic surface: 327.106  Hydrophilic surface: 95.692
 
 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


MMs00006634
ACROSORGANICS-ZINC00284966