MMsINC Database Search


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MMsINC code: MMs03121538

Type: Neutral
Formula: C₂₄H₂₀O₂

SMILES:

O=C(C\C(=C(\C(=O)c1ccccc1)/C)\c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H20O2/c1-18(24(26)21-15-9-4-10-16-21)22(19-11-5-2-6-12-19)17-23(25)20-13-7-3-8-14-20/h2-16H,17H2,1H3/b22-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.678 kcal/mol

Physical Properties
Molecular Weight: 340.422 g/mol	logS: -5.97122	SlogP: 5.616	Reactive groups: 1

Topological Properties
Globularity: 0.123986	Sterimol/B1: 2.46196	Sterimol/B2: 5.43111	Sterimol/B3: 6.36338
Sterimol/B4: 7.62896	Sterimol/L: 14.7744

Surface and Volume Properties
Accessible surface: 611.132	Positive charged surface: 324.452	Negative charged surface: 286.68	Volume: 351.25
Hydrophobic surface: 577.721	Hydrophilic surface: 33.411

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.