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MMsINC code: MMs03494162

Type: Neutral
Formula: C₁₈H₁₈O₈

SMILES:

O(C)c1ccc(cc1O)CCC(=O)c1c(O)cc(OCC(O)=O)cc1O

InChI:

InChI=1/C18H18O8/c1-25-16-5-3-10(6-13(16)20)2-4-12(19)18-14(21)7-11(8-15(18)22)26-9-17(23)24/h3,5-8,20-22H,2,4,9H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.069 kcal/mol

Physical Properties
Molecular Weight: 362.334 g/mol	logS: -2.41183	SlogP: 2.09087	Reactive groups: 0

Topological Properties
Globularity: 0.0484634	Sterimol/B1: 2.62982	Sterimol/B2: 2.85542	Sterimol/B3: 5.29922
Sterimol/B4: 7.51856	Sterimol/L: 19.1809

Surface and Volume Properties
Accessible surface: 625.648	Positive charged surface: 418.132	Negative charged surface: 207.516	Volume: 319.125
Hydrophobic surface: 354.219	Hydrophilic surface: 271.429

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	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

MMs03494163
PUBCHEM-ZINC06018520