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MMsINC code: MMs03782461

Type: Ionized
Formula: C₁₄H₁₃O₉-

SMILES:

O(C(=O)c1cc(O)c(O)c(O)c1)C1C=C(CC(O)C1O)C(=O)[O-]

InChI:

InChI=1/C14H14O9/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/h2-4,9-10,12,15-19H,1H2,(H,20,21)/p-1/t9-,10-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8547 kcal/mol

Physical Properties
Molecular Weight: 325.249 g/mol	logS: -1.07814	SlogP: -1.8694	Reactive groups: 0

Topological Properties
Globularity: 0.109901	Sterimol/B1: 2.66784	Sterimol/B2: 4.41844	Sterimol/B3: 4.96667
Sterimol/B4: 5.02611	Sterimol/L: 14.6097

Surface and Volume Properties
Accessible surface: 511.414	Positive charged surface: 279.735	Negative charged surface: 231.679	Volume: 263
Hydrophobic surface: 177.847	Hydrophilic surface: 333.567

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs03782460
PUBCHEM-ZINC06524390