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MMsINC code: MMs03323130

Type: Tautomer
Formula: C₂₄H₂₆O₄

SMILES:

O=C(CC(=O)CCCCCCC(=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/h3-8,11-14,17,27H,1-2,9-10,15-16,18H2/b23-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4768 kcal/mol

Physical Properties
Molecular Weight: 378.468 g/mol	logS: -5.38003	SlogP: 5.3373	Reactive groups: 1

Topological Properties
Globularity: 0.0144874	Sterimol/B1: 2.56147	Sterimol/B2: 3.35111	Sterimol/B3: 3.52568
Sterimol/B4: 7.40083	Sterimol/L: 22.8658

Surface and Volume Properties
Accessible surface: 719.222	Positive charged surface: 464.49	Negative charged surface: 254.731	Volume: 384.75
Hydrophobic surface: 608.297	Hydrophilic surface: 110.925

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

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Parent related molecule:

MMs03323127
PUBCHEM-ZINC05606723