MMsINC Database Search


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MMsINC code: MMs03180856

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

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

InChI:

InChI=1/C19H16O4/c20-16(12-18(22)14-7-3-1-4-8-14)11-17(21)13-19(23)15-9-5-2-6-10-15/h1-10,12-13,20,23H,11H2/b16-12-,19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0798 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -4.03076	SlogP: 3.8695	Reactive groups: 1

Topological Properties
Globularity: 0.0426863	Sterimol/B1: 3.05104	Sterimol/B2: 3.7177	Sterimol/B3: 3.77573
Sterimol/B4: 5.13601	Sterimol/L: 19.1454

Surface and Volume Properties
Accessible surface: 577.772	Positive charged surface: 304.558	Negative charged surface: 273.213	Volume: 298.625
Hydrophobic surface: 464.262	Hydrophilic surface: 113.51

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

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Ions/Tautomers related molecules

MMs03180858
PUBCHEM-ZINC04876931