MMsINC Database Search


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MMsINC code: MMs03091048

Type: Neutral
Formula: C₁₇H₁₄O₈

SMILES:

O1c2c(C(=O)C(OC(=O)C)C1c1cc(O)c(O)cc1)c(O)cc(O)c2

InChI:

InChI=1/C17H14O8/c1-7(18)24-17-15(23)14-12(22)5-9(19)6-13(14)25-16(17)8-2-3-10(20)11(21)4-8/h2-6,16-17,19-22H,1H3/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4629 kcal/mol

Physical Properties
Molecular Weight: 346.291 g/mol	logS: -2.62464	SlogP: 1.8526	Reactive groups: 0

Topological Properties
Globularity: 0.0805677	Sterimol/B1: 2.41368	Sterimol/B2: 3.49981	Sterimol/B3: 3.72766
Sterimol/B4: 8.48717	Sterimol/L: 14.4631

Surface and Volume Properties
Accessible surface: 561.475	Positive charged surface: 336.936	Negative charged surface: 224.54	Volume: 291.125
Hydrophobic surface: 307.976	Hydrophilic surface: 253.499

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.