MMsINC Database Search


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MMsINC code: MMs03363887

Type: Neutral
Formula: C₁₆H₁₂O₇

SMILES:

O1C=2C(=CC(O)=C1c1cc(OC)c(O)c(O)c1)C(O)=CC(=O)C=2

InChI:

InChI=1/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6,18-21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.732 kcal/mol

Physical Properties
Molecular Weight: 316.265 g/mol	logS: -3.16715	SlogP: 2.1981	Reactive groups: 1

Topological Properties
Globularity: 0.0555051	Sterimol/B1: 2.28809	Sterimol/B2: 2.36632	Sterimol/B3: 4.06807
Sterimol/B4: 7.51524	Sterimol/L: 14.766

Surface and Volume Properties
Accessible surface: 520.716	Positive charged surface: 336.951	Negative charged surface: 178.634	Volume: 269.125
Hydrophobic surface: 287.398	Hydrophilic surface: 233.318

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.