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MMsINC code: MMs02603041

Type: Neutral
Formula: C₂₆H₂₂O₅

SMILES:

O1c2c(cc(C)c(c2)C)C(=O)C(OCc2ccc(cc2)C(O)=O)=C1c1ccc(cc1)C

InChI:

InChI=1/C26H22O5/c1-15-4-8-19(9-5-15)24-25(30-14-18-6-10-20(11-7-18)26(28)29)23(27)21-12-16(2)17(3)13-22(21)31-24/h4-13H,14H2,1-3H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.971 kcal/mol

Physical Properties
Molecular Weight: 414.457 g/mol	logS: -7.79396	SlogP: 5.73716	Reactive groups: 1

Topological Properties
Globularity: 0.0274214	Sterimol/B1: 2.32382	Sterimol/B2: 3.17304	Sterimol/B3: 3.24715
Sterimol/B4: 10.5362	Sterimol/L: 18.6115

Surface and Volume Properties
Accessible surface: 689.685	Positive charged surface: 402.595	Negative charged surface: 287.091	Volume: 397.25
Hydrophobic surface: 556.27	Hydrophilic surface: 133.415

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02603042
OTAVA-ZINC05557092