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MMsINC code: MMs03384477

Type: Ionized
Formula: C₁₅H₁₀O₁₀-2

SMILES:

Oc1c(Cc2c(O)c(O)c(O)cc2C(=O)[O-])c(cc(O)c1O)C(=O)[O-]

InChI:

InChI=1/C15H12O10/c16-8-2-6(14(22)23)4(10(18)12(8)20)1-5-7(15(24)25)3-9(17)13(21)11(5)19/h2-3,16-21H,1H2,(H,22,23)(H,24,25)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7553 kcal/mol

Physical Properties
Molecular Weight: 350.235 g/mol	logS: -1.47581	SlogP: -1.76203	Reactive groups: 0

Topological Properties
Globularity: 0.156908	Sterimol/B1: 3.14093	Sterimol/B2: 3.72299	Sterimol/B3: 3.8104
Sterimol/B4: 6.02973	Sterimol/L: 13.6225

Surface and Volume Properties
Accessible surface: 476.248	Positive charged surface: 226.779	Negative charged surface: 249.468	Volume: 265.5
Hydrophobic surface: 155.369	Hydrophilic surface: 320.879

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 4	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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Parent related molecule:

MMs03384476
PUBCHEM-ZINC05783811