MMsINC Database Search


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MMsINC code: MMs03774492

Type: Neutral
Formula: C₁₅H₁₈O₉

SMILES:

O1C(CO)C(O)C(O)C(O)C1OC(=O)\C=C\c1cc(O)c(O)cc1

InChI:

InChI=1/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12+,13+,14+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.724 kcal/mol

Physical Properties
Molecular Weight: 342.3 g/mol	logS: -0.91058	SlogP: -1.5459	Reactive groups: 0

Topological Properties
Globularity: 0.0411747	Sterimol/B1: 2.97046	Sterimol/B2: 3.28134	Sterimol/B3: 3.58816
Sterimol/B4: 6.59441	Sterimol/L: 16.9598

Surface and Volume Properties
Accessible surface: 581.153	Positive charged surface: 386.96	Negative charged surface: 194.193	Volume: 289.375
Hydrophobic surface: 283.461	Hydrophilic surface: 297.692

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.