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MMsINC code: MMs03323131

Type: Tautomer
Formula: C₂₄H₂₆O₄

SMILES:

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

InChI:

InChI=1/C24H26O4/c25-21(17-23(27)19-11-5-3-6-12-19)15-9-1-2-10-16-22(26)18-24(28)20-13-7-4-8-14-20/h3-8,11-14,17,25H,1-2,9-10,15-16,18H2/b21-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.049 kcal/mol

Physical Properties
Molecular Weight: 378.468 g/mol	logS: -5.38003	SlogP: 5.4939	Reactive groups: 1

Topological Properties
Globularity: 0.0272546	Sterimol/B1: 2.62587	Sterimol/B2: 3.70656	Sterimol/B3: 3.94674
Sterimol/B4: 8.86302	Sterimol/L: 23.2481

Surface and Volume Properties
Accessible surface: 720.061	Positive charged surface: 432.794	Negative charged surface: 287.267	Volume: 386.25
Hydrophobic surface: 605.219	Hydrophilic surface: 114.842

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0

search links for this molecule:

Parent related molecule:

MMs03323127
PUBCHEM-ZINC05606723