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MMsINC code: MMs01786577

Type: Neutral
Formula: C₂₄H₁₈O₆

SMILES:

O1c2c(ccc(OCc3ccc(cc3)C(O)=O)c2)C(=CC1=O)c1ccc(OC)cc1

InChI:

InChI=1/C24H18O6/c1-28-18-8-6-16(7-9-18)21-13-23(25)30-22-12-19(10-11-20(21)22)29-14-15-2-4-17(5-3-15)24(26)27/h2-13H,14H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.946 kcal/mol

Physical Properties
Molecular Weight: 402.402 g/mol	logS: -6.38655	SlogP: 4.40679	Reactive groups: 0

Topological Properties
Globularity: 0.0402198	Sterimol/B1: 2.21573	Sterimol/B2: 3.37908	Sterimol/B3: 4.07091
Sterimol/B4: 10.3428	Sterimol/L: 20.6751

Surface and Volume Properties
Accessible surface: 682.653	Positive charged surface: 401.374	Negative charged surface: 281.279	Volume: 369.875
Hydrophobic surface: 500.984	Hydrophilic surface: 181.669

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01786578
IBS-ZINC02106988