MMsINC Database Search


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MMsINC code: MMs03442592

Type: Neutral
Formula: C₁₆H₁₈O₉

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC(=O)C=Cc2cc1OC

InChI:

InChI=1/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.963 kcal/mol

Physical Properties
Molecular Weight: 354.311 g/mol	logS: -2.23381	SlogP: -1.1939	Reactive groups: 0

Topological Properties
Globularity: 0.18516	Sterimol/B1: 2.37077	Sterimol/B2: 2.73173	Sterimol/B3: 5.90046
Sterimol/B4: 8.72696	Sterimol/L: 14.4303

Surface and Volume Properties
Accessible surface: 566.68	Positive charged surface: 394.956	Negative charged surface: 171.724	Volume: 299.625
Hydrophobic surface: 314.426	Hydrophilic surface: 252.254

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.