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CHEMDIV-ZINC00091030

 MMsINC code: MMs00831992
Type: Neutral
Formula: C17H14O6
SMILES:   O1c2c(ccc(OCc3oc(cc3)C(O)=O)c2)C(=CC1=O)CC
InChI:   InChI=1/C17H14O6/c1-2-10-7-16(18)23-15-8-11(3-5-13(10)15)21-9-12-4-6-14(22-12)17(19)20/h3-8H,2,9H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.293 g/mol  logS: -5.30879  SlogP: 3.5356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587109  Sterimol/B1: 2.42773  Sterimol/B2: 3.353  Sterimol/B3: 4.96802
  Sterimol/B4: 7.20029  Sterimol/L: 17.099 
 
 Surface and Volume Properties
  Accessible surface: 552.049  Positive charged surface: 303.802  Negative charged surface: 248.247  Volume: 280.125
  Hydrophobic surface: 339.531  Hydrophilic surface: 212.518
 
 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


MMs00831993
CHEMDIV-ZINC00091030