MMsINC Database Search


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MMsINC code: MMs02354432

Type: Neutral
Formula: C₂₆H₂₀O₂

SMILES:

O=C1C2C(CC(=C(C2)c2ccccc2)c2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C26H20O2/c27-25-19-13-7-8-14-20(19)26(28)24-16-22(18-11-5-2-6-12-18)21(15-23(24)25)17-9-3-1-4-10-17/h1-14,23-24H,15-16H2/t23-,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9577 kcal/mol

Physical Properties
Molecular Weight: 364.444 g/mol	logS: -5.62998	SlogP: 5.7028	Reactive groups: 0

Topological Properties
Globularity: 0.0659707	Sterimol/B1: 2.39963	Sterimol/B2: 3.32653	Sterimol/B3: 3.87589
Sterimol/B4: 7.70942	Sterimol/L: 16.0195

Surface and Volume Properties
Accessible surface: 601.535	Positive charged surface: 357.14	Negative charged surface: 244.395	Volume: 360.75
Hydrophobic surface: 539.71	Hydrophilic surface: 61.825

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.