MMsINC Database Search


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MMsINC code: MMs02819325

Type: Tautomer
Formula: C₂₀H₁₈O₄

SMILES:

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

InChI:

InChI=1/C20H18O4/c1-13(21)17(19(23)15-9-5-3-6-10-15)18(14(2)22)20(24)16-11-7-4-8-12-16/h3-12,21-22H,1-2H3/b17-13-,18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.245 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -4.18274	SlogP: 4.4162	Reactive groups: 1

Topological Properties
Globularity: 0.217433	Sterimol/B1: 2.43374	Sterimol/B2: 3.50966	Sterimol/B3: 5.56979
Sterimol/B4: 7.28542	Sterimol/L: 14.7125

Surface and Volume Properties
Accessible surface: 533.095	Positive charged surface: 259.181	Negative charged surface: 273.915	Volume: 311.5
Hydrophobic surface: 411.943	Hydrophilic surface: 121.152

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02819324
PUBCHEM-ZINC01723156