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CHEMDIV-ZINC00129006

 MMsINC code: MMs00834139
Type: Neutral
Formula: C13H12O5
SMILES:   O1C(C(C(=O)C)=C(O)C1=O)c1cc(OC)ccc1
InChI:   InChI=1/C13H12O5/c1-7(14)10-11(15)13(16)18-12(10)8-4-3-5-9(6-8)17-2/h3-6,12,15H,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.234 g/mol  logS: -2.49403  SlogP: 1.7897  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101916  Sterimol/B1: 2.55544  Sterimol/B2: 2.71713  Sterimol/B3: 4.38894
  Sterimol/B4: 6.94273  Sterimol/L: 13.0362 
 
 Surface and Volume Properties
  Accessible surface: 441.938  Positive charged surface: 280.651  Negative charged surface: 161.287  Volume: 225.125
  Hydrophobic surface: 303.259  Hydrophilic surface: 138.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00834140
CHEMDIV-ZINC00129006