MMsINC Database Search


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MMsINC code: MMs03482962

Type: Neutral
Formula: C₁₆H₁₂O₆

SMILES:

O1c2c(C(=O)C=C1c1ccccc1O)c(O)cc(OC)c2O

InChI:

InChI=1/C16H12O6/c1-21-13-7-11(19)14-10(18)6-12(22-16(14)15(13)20)8-4-2-3-5-9(8)17/h2-7,17,19-20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7809 kcal/mol

Physical Properties
Molecular Weight: 300.266 g/mol	logS: -3.51302	SlogP: 2.4282	Reactive groups: 1

Topological Properties
Globularity: 0.0320744	Sterimol/B1: 2.62188	Sterimol/B2: 2.92727	Sterimol/B3: 3.52389
Sterimol/B4: 6.41225	Sterimol/L: 15.6061

Surface and Volume Properties
Accessible surface: 501.935	Positive charged surface: 318.619	Negative charged surface: 183.315	Volume: 259.875
Hydrophobic surface: 335.4	Hydrophilic surface: 166.535

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.