MMsINC Database Search


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MMsINC code: MMs02245864

Type: Neutral
Formula: C₂₂H₁₆O₄

SMILES:

O1c2c(ccc(OC)c2)C(=C(c2ccccc2)C1=O)c1ccc(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.859 kcal/mol

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

Topological Properties
Globularity: 0.0825293	Sterimol/B1: 3.4753	Sterimol/B2: 3.70174	Sterimol/B3: 5.79188
Sterimol/B4: 6.41395	Sterimol/L: 16.453

Surface and Volume Properties
Accessible surface: 577.414	Positive charged surface: 363.6	Negative charged surface: 213.814	Volume: 327.125
Hydrophobic surface: 458.864	Hydrophilic surface: 118.55

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.