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PUBCHEM-ZINC04535593

MMsINC code: MMs03131069

Type: Ionized
Formula: C₁₆H₁₅O₁₀-

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC(=O)C(=Cc2cc1)C(=O)[O-]

InChI:

InChI=1/C16H16O10/c17-5-10-11(18)12(19)13(20)16(26-10)24-7-2-1-6-3-8(14(21)22)15(23)25-9(6)4-7/h1-4,10-13,16-20H,5H2,(H,21,22)/p-1/t10-,11+,12+,13-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1849 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 367.286 g/mol	logS: -2.44931	SlogP: -3.0824	Reactive groups: 0

Topological Properties
Globularity: 0.0740202	Sterimol/B1: 2.34001	Sterimol/B2: 4.21392	Sterimol/B3: 4.62741
Sterimol/B4: 5.30151	Sterimol/L: 16.217

Surface and Volume Properties
Accessible surface: 550.69	Positive charged surface: 300.151	Negative charged surface: 250.539	Volume: 296.875
Hydrophobic surface: 245.268	Hydrophilic surface: 305.422

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 2	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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Parent related molecule:

MMs03131068
PUBCHEM-ZINC04535593