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MMsINC code: MMs02381207

Type: Ionized
Formula: C₁₄H₉O₉-

SMILES:

O(C(=O)c1cc(O)c(O)c(O)c1)c1cc(cc(O)c1O)C(=O)[O-]

InChI:

InChI=1/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1917 kcal/mol

Physical Properties
Molecular Weight: 321.217 g/mol	logS: -1.91904	SlogP: -0.2027	Reactive groups: 0

Topological Properties
Globularity: 0.0869379	Sterimol/B1: 2.63567	Sterimol/B2: 3.73405	Sterimol/B3: 5.0882
Sterimol/B4: 5.55034	Sterimol/L: 15.5899

Surface and Volume Properties
Accessible surface: 507.126	Positive charged surface: 258.526	Negative charged surface: 248.6	Volume: 252.75
Hydrophobic surface: 181.742	Hydrophilic surface: 325.384

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02381206
NCID-ZINC03869510