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MMsINC code: MMs02496757

Type: Neutral
Formula: C₂₄H₂₀O₆

SMILES:

o1c(ccc1\C=C(\C(O)=O)/c1ccccc1)\C=C(/C(OC)=O)\c1ccc(OC)cc1

InChI:

InChI=1/C24H20O6/c1-28-18-10-8-17(9-11-18)22(24(27)29-2)15-20-13-12-19(30-20)14-21(23(25)26)16-6-4-3-5-7-16/h3-15H,1-2H3,(H,25,26)/b21-14+,22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.605 kcal/mol

Physical Properties
Molecular Weight: 404.418 g/mol	logS: -6.2575	SlogP: 4.627	Reactive groups: 0

Topological Properties
Globularity: 0.0848407	Sterimol/B1: 2.35662	Sterimol/B2: 3.3699	Sterimol/B3: 4.67811
Sterimol/B4: 10.2197	Sterimol/L: 15.7622

Surface and Volume Properties
Accessible surface: 671.63	Positive charged surface: 450.662	Negative charged surface: 220.968	Volume: 380.625
Hydrophobic surface: 533.755	Hydrophilic surface: 137.875

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

MMs02496758
NCID-ZINC05766190