MMsINC Database Search


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MMsINC code: MMs02144518

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O1C=C(C(=O)c2c1cc(O)cc2)c1cc(OC)ccc1

InChI:

InChI=1/C16H12O4/c1-19-12-4-2-3-10(7-12)14-9-20-15-8-11(17)5-6-13(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)=76.5879 kcal/mol

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

Topological Properties
Globularity: 0.0322121	Sterimol/B1: 2.14766	Sterimol/B2: 2.83634	Sterimol/B3: 3.62617
Sterimol/B4: 4.99313	Sterimol/L: 16.211

Surface and Volume Properties
Accessible surface: 481.566	Positive charged surface: 285.63	Negative charged surface: 195.936	Volume: 248.5
Hydrophobic surface: 390.217	Hydrophilic surface: 91.349

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.