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CHEMDIV-ZINC00088648

 MMsINC code: MMs00831831
Type: Neutral
Formula: C18H16O6
SMILES:   O1c2c(-c3c(cc(OC)cc3)C1=O)ccc(OC(C(O)=O)C)c2C
InChI:   InChI=1/C18H16O6/c1-9-15(23-10(2)17(19)20)7-6-13-12-5-4-11(22-3)8-14(12)18(21)24-16(9)13/h4-8,10H,1-3H3,(H,19,20)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.32 g/mol  logS: -5.27584  SlogP: 3.05512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261854  Sterimol/B1: 2.43741  Sterimol/B2: 2.90048  Sterimol/B3: 3.36107
  Sterimol/B4: 6.78143  Sterimol/L: 18.0203 
 
 Surface and Volume Properties
  Accessible surface: 553.697  Positive charged surface: 338.634  Negative charged surface: 205.564  Volume: 297.75
  Hydrophobic surface: 374.332  Hydrophilic surface: 179.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00831832
CHEMDIV-ZINC00088648