MMsINC Database Search


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MMsINC code: MMs02219799

Type: Neutral
Formula: C₂₂H₁₆O₄

SMILES:

O1c2c(cccc2-c2ccccc2)C(O)=C(c2ccc(OC)cc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.483 kcal/mol

Physical Properties
Molecular Weight: 344.366 g/mol	logS: -6.69933	SlogP: 4.7075	Reactive groups: 0

Topological Properties
Globularity: 0.0474107	Sterimol/B1: 2.70398	Sterimol/B2: 4.01342	Sterimol/B3: 4.4297
Sterimol/B4: 6.43732	Sterimol/L: 18.204

Surface and Volume Properties
Accessible surface: 590.51	Positive charged surface: 348.514	Negative charged surface: 236.903	Volume: 325
Hydrophobic surface: 509.706	Hydrophilic surface: 80.804

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.