MMsINC Database Search


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MMsINC code: MMs03230965

Type: Neutral
Formula: C₂₆H₂₀O₂

SMILES:

O(Cc1ccccc1)c1ccccc1C(=O)\C=C\c1cc2c(cc1)cccc2

InChI:

InChI=1/C26H20O2/c27-25(17-15-20-14-16-22-10-4-5-11-23(22)18-20)24-12-6-7-13-26(24)28-19-21-8-2-1-3-9-21/h1-18H,19H2/b17-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.96 kcal/mol

Physical Properties
Molecular Weight: 364.444 g/mol	logS: -7.65967	SlogP: 6.5813	Reactive groups: 1

Topological Properties
Globularity: 0.0217621	Sterimol/B1: 2.51265	Sterimol/B2: 3.61702	Sterimol/B3: 3.62047
Sterimol/B4: 10.2896	Sterimol/L: 18.8722

Surface and Volume Properties
Accessible surface: 674.197	Positive charged surface: 346.724	Negative charged surface: 317.222	Volume: 372.875
Hydrophobic surface: 641.893	Hydrophilic surface: 32.304

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.