MMsINC Database Search


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MMsINC code: MMs00594260

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O1C=C(Oc2ccccc2)C(=O)c2c1cc(OC)cc2

InChI:

InChI=1/C16H12O4/c1-18-12-7-8-13-14(9-12)19-10-15(16(13)17)20-11-5-3-2-4-6-11/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0769 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -4.35091	SlogP: 3.1907	Reactive groups: 1

Topological Properties
Globularity: 0.0477265	Sterimol/B1: 3.20443	Sterimol/B2: 3.62466	Sterimol/B3: 3.64002
Sterimol/B4: 5.24501	Sterimol/L: 16.5077

Surface and Volume Properties
Accessible surface: 487.06	Positive charged surface: 287.621	Negative charged surface: 199.439	Volume: 247.75
Hydrophobic surface: 435.923	Hydrophilic surface: 51.137

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.