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AURORAFEINCHEMIE-ZINC02379980

 MMsINC code: MMs00452787
Type: Neutral
Formula: C10H10O4
SMILES:   O(C)c1ccc(cc1)CC(=O)C(O)=O
InChI:   InChI=1/C10H10O4/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5H,6H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.186 g/mol  logS: -1.79748  SlogP: 0.89137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658454  Sterimol/B1: 2.70171  Sterimol/B2: 2.81956  Sterimol/B3: 3.45056
  Sterimol/B4: 4.63031  Sterimol/L: 13.9944 
 
 Surface and Volume Properties
  Accessible surface: 400.677  Positive charged surface: 255.091  Negative charged surface: 145.586  Volume: 179.625
  Hydrophobic surface: 254.572  Hydrophilic surface: 146.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00452788
AURORAFEINCHEMIE-ZINC02379980