MMsINC Database Search


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MMsINC code: MMs02091424

Type: Neutral
Formula: C₂₂H₁₆O₄

SMILES:

O1c2c(ccc(O)c2)C(=C(c2ccc(OC)cc2)C1=O)c1ccccc1

InChI:

InChI=1/C22H16O4/c1-25-17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)18-12-9-16(23)13-19(18)26-22(21)24/h2-13,23H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.6 kcal/mol

Physical Properties
Molecular Weight: 344.366 g/mol	logS: -6.01441	SlogP: 4.09619	Reactive groups: 0

Topological Properties
Globularity: 0.0887431	Sterimol/B1: 2.4261	Sterimol/B2: 4.7104	Sterimol/B3: 4.9421
Sterimol/B4: 6.49778	Sterimol/L: 16.9262

Surface and Volume Properties
Accessible surface: 573.294	Positive charged surface: 361.204	Negative charged surface: 212.09	Volume: 327
Hydrophobic surface: 457.104	Hydrophilic surface: 116.19

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.