MMsINC Database Search


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MMsINC code: MMs00360624

Type: Tautomer
Formula: C₂₂H₁₆O₃

SMILES:

OC(=C(C(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H16O3/c23-20(16-10-4-1-5-11-16)19(21(24)17-12-6-2-7-13-17)22(25)18-14-8-3-9-15-18/h1-15,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.38 kcal/mol

Physical Properties
Molecular Weight: 328.367 g/mol	logS: -5.74643	SlogP: 4.7215	Reactive groups: 1

Topological Properties
Globularity: 0.187625	Sterimol/B1: 3.53488	Sterimol/B2: 3.75295	Sterimol/B3: 4.42986
Sterimol/B4: 9.16137	Sterimol/L: 14.5606

Surface and Volume Properties
Accessible surface: 568.367	Positive charged surface: 290.28	Negative charged surface: 278.087	Volume: 321.625
Hydrophobic surface: 500.499	Hydrophilic surface: 67.868

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs00360623
ASINEX-ZINC04696935