MMsINC Database Search


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MMsINC code: MMs03782484

Type: Neutral
Formula: C₁₅H₁₀O₉

SMILES:

O1c2c(c(O)c(O)c(O)c2O)C(=O)C=C1c1cc(O)c(O)c(O)c1

InChI:

InChI=1/C15H10O9/c16-5-3-8(4-1-6(17)10(19)7(18)2-4)24-15-9(5)11(20)12(21)13(22)14(15)23/h1-3,17-23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.964 kcal/mol

Physical Properties
Molecular Weight: 334.236 g/mol	logS: -2.01484	SlogP: 1.242	Reactive groups: 1

Topological Properties
Globularity: 0.00875135	Sterimol/B1: 2.12074	Sterimol/B2: 2.31587	Sterimol/B3: 3.37524
Sterimol/B4: 6.09313	Sterimol/L: 15.3751

Surface and Volume Properties
Accessible surface: 516.009	Positive charged surface: 317.779	Negative charged surface: 198.23	Volume: 260.75
Hydrophobic surface: 160.328	Hydrophilic surface: 355.681

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 8	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.