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MMsINC code: MMs00830591

Type: Neutral
Formula: C₂₂H₁₆O₄

SMILES:

o1c2c(cc(OCc3ccccc3)cc2)c(C(O)=O)c1-c1ccccc1

InChI:

InChI=1/C22H16O4/c23-22(24)20-18-13-17(25-14-15-7-3-1-4-8-15)11-12-19(18)26-21(20)16-9-5-2-6-10-16/h1-13H,14H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.856 kcal/mol

Physical Properties
Molecular Weight: 344.366 g/mol	logS: -7.01307	SlogP: 5.6434	Reactive groups: 0

Topological Properties
Globularity: 0.0278699	Sterimol/B1: 3.60921	Sterimol/B2: 3.67945	Sterimol/B3: 4.06608
Sterimol/B4: 5.80844	Sterimol/L: 19.9506

Surface and Volume Properties
Accessible surface: 616.315	Positive charged surface: 321.187	Negative charged surface: 289.447	Volume: 326.5
Hydrophobic surface: 520.662	Hydrophilic surface: 95.653

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00830592
CHEMDIV-ZINC00071213