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CHEMDIV-ZINC00239904

 MMsINC code: MMs00845144
Type: Neutral
Formula: C13H12O5
SMILES:   O1c2c(ccc(OCC(O)=O)c2)C(=CC1=O)CC
InChI:   InChI=1/C13H12O5/c1-2-8-5-13(16)18-11-6-9(3-4-10(8)11)17-7-12(14)15/h3-6H,2,7H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.234 g/mol  logS: -3.66284  SlogP: 1.8624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290208  Sterimol/B1: 2.1326  Sterimol/B2: 2.46165  Sterimol/B3: 3.46474
  Sterimol/B4: 7.177  Sterimol/L: 14.2906 
 
 Surface and Volume Properties
  Accessible surface: 453.769  Positive charged surface: 260.779  Negative charged surface: 192.99  Volume: 221
  Hydrophobic surface: 254.036  Hydrophilic surface: 199.733
 
 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


MMs00845145
CHEMDIV-ZINC00239904