MMsINC Database Search


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MMsINC code: MMs00004039

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O1C=C(C(=O)c2c1cc(O)cc2)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3188 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -3.94771	SlogP: 3.017	Reactive groups: 1

Topological Properties
Globularity: 0.0268586	Sterimol/B1: 2.55043	Sterimol/B2: 3.08605	Sterimol/B3: 3.1659
Sterimol/B4: 4.82666	Sterimol/L: 16.9357

Surface and Volume Properties
Accessible surface: 487.873	Positive charged surface: 290.82	Negative charged surface: 197.053	Volume: 248.25
Hydrophobic surface: 395.763	Hydrophilic surface: 92.11

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.