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MMsINC code: MMs02812868

Type: Ionized
Formula: C₆H₃O₈-3

SMILES:

OC(C(C(=O)C(=O)[O-])C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)/p-3/t1-,2+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8256 kcal/mol

Physical Properties
Molecular Weight: 203.082 g/mol	logS: -0.2447	SlogP: -6.2177	Reactive groups: 0

Topological Properties
Globularity: 0.256441	Sterimol/B1: 3.43746	Sterimol/B2: 3.49766	Sterimol/B3: 3.9598
Sterimol/B4: 4.15502	Sterimol/L: 9.66257

Surface and Volume Properties
Accessible surface: 327.531	Positive charged surface: 90.8388	Negative charged surface: 236.692	Volume: 141.625
Hydrophobic surface: 25.0891	Hydrophilic surface: 302.4419

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 6	Basic groups: 0
Chiral centers: 2

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:

MMs02812867
PUBCHEM-ZINC01529332