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MMsINC code: MMs03469577

Type: Ionized
Formula: C₁₄H₈O₈-2

SMILES:

O=C(CC(=O)C(=O)[O-])c1cc(ccc1)C(=O)\C=C(\O)/C(=O)[O-]

InChI:

InChI=1/C14H10O8/c15-9(5-11(17)13(19)20)7-2-1-3-8(4-7)10(16)6-12(18)14(21)22/h1-5,17H,6H2,(H,19,20)(H,21,22)/p-2/b11-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1405 kcal/mol

Physical Properties
Molecular Weight: 304.21 g/mol	logS: -2.90045	SlogP: -2.0471	Reactive groups: 1

Topological Properties
Globularity: 0.0484439	Sterimol/B1: 2.54705	Sterimol/B2: 2.90315	Sterimol/B3: 4.24062
Sterimol/B4: 6.15683	Sterimol/L: 16.549

Surface and Volume Properties
Accessible surface: 496.934	Positive charged surface: 184.315	Negative charged surface: 312.619	Volume: 248.875
Hydrophobic surface: 179.63	Hydrophilic surface: 317.304

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03469569
PUBCHEM-ZINC05974011