MMsINC Database Search


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MMsINC code: MMs00785488

Type: Tautomer
Formula: C₂₄H₁₈O₄

SMILES:

O=C(CC(=O)c1ccccc1)c1ccc(cc1)/C(/O)=C\C(=O)c1ccccc1

InChI:

InChI=1/C24H18O4/c25-21(17-7-3-1-4-8-17)15-23(27)19-11-13-20(14-12-19)24(28)16-22(26)18-9-5-2-6-10-18/h1-15,27H,16H2/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.28 kcal/mol

Physical Properties
Molecular Weight: 370.404 g/mol	logS: -5.92367	SlogP: 4.9241	Reactive groups: 1

Topological Properties
Globularity: 0.0337516	Sterimol/B1: 2.4115	Sterimol/B2: 2.6665	Sterimol/B3: 3.60912
Sterimol/B4: 8.73962	Sterimol/L: 19.324

Surface and Volume Properties
Accessible surface: 644.699	Positive charged surface: 342.358	Negative charged surface: 302.341	Volume: 358.75
Hydrophobic surface: 529.57	Hydrophilic surface: 115.129

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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Parent related molecule:

MMs00785485
CHEMBRIDGE-ZINC04756129