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MMsINC code: MMs00702703

Type: Neutral
Formula: C₂₆H₂₂O₅

SMILES:

O1c2c(ccc(OCc3ccc(cc3)C(O)=O)c2C)C(C)=C(Cc2ccccc2)C1=O

InChI:

InChI=1/C26H22O5/c1-16-21-12-13-23(30-15-19-8-10-20(11-9-19)25(27)28)17(2)24(21)31-26(29)22(16)14-18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.586 kcal/mol

Physical Properties
Molecular Weight: 414.457 g/mol	logS: -6.88851	SlogP: 5.47379	Reactive groups: 0

Topological Properties
Globularity: 0.0598099	Sterimol/B1: 2.16432	Sterimol/B2: 3.15242	Sterimol/B3: 5.11593
Sterimol/B4: 6.78182	Sterimol/L: 21.2205

Surface and Volume Properties
Accessible surface: 698.401	Positive charged surface: 398.206	Negative charged surface: 300.195	Volume: 394.5
Hydrophobic surface: 556.462	Hydrophilic surface: 141.939

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

MMs00702704
CHEMBRIDGE-ZINC02118469