MMsINC Database Search


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MMsINC code: MMs02366502

Type: Neutral
Formula: C₂₄H₂₂O₂

SMILES:

O=C(C(C(CC(=O)c1ccccc1)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H22O2/c1-18(17-22(25)19-11-5-2-6-12-19)23(20-13-7-3-8-14-20)24(26)21-15-9-4-10-16-21/h2-16,18,23H,17H2,1H3/t18-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.025 kcal/mol

Physical Properties
Molecular Weight: 342.438 g/mol	logS: -6.09188	SlogP: 5.5622	Reactive groups: 0

Topological Properties
Globularity: 0.0964482	Sterimol/B1: 2.56952	Sterimol/B2: 2.76007	Sterimol/B3: 4.79951
Sterimol/B4: 8.90137	Sterimol/L: 15.6467

Surface and Volume Properties
Accessible surface: 620.829	Positive charged surface: 335.677	Negative charged surface: 285.153	Volume: 355.25
Hydrophobic surface: 564.268	Hydrophilic surface: 56.561

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: 1

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Ions/Tautomers related molecules: no related molecules available.