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MMsINC code: MMs00784507

Type: Neutral
Formula: C₂₄H₂₀O₆

SMILES:

O1c2c(cc(CCC)c(OCc3oc(cc3)C(O)=O)c2)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C24H20O6/c1-2-6-16-11-19-18(15-7-4-3-5-8-15)12-23(25)30-22(19)13-21(16)28-14-17-9-10-20(29-17)24(26)27/h3-5,7-13H,2,6,14H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9746 kcal/mol

Physical Properties
Molecular Weight: 404.418 g/mol	logS: -7.43157	SlogP: 4.94366	Reactive groups: 0

Topological Properties
Globularity: 0.0579741	Sterimol/B1: 2.03979	Sterimol/B2: 3.73394	Sterimol/B3: 4.03925
Sterimol/B4: 10.4331	Sterimol/L: 18.8266

Surface and Volume Properties
Accessible surface: 692.088	Positive charged surface: 396.678	Negative charged surface: 295.41	Volume: 376.75
Hydrophobic surface: 483.953	Hydrophilic surface: 208.135

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

MMs00784508
CHEMBRIDGE-ZINC04754933