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MMsINC code: MMs01875604

Type: Ionized
Formula: C₆H₃O₇-3

SMILES:

O1C(CC(=O)[O-])(C(=O)[O-])C1C(=O)[O-]

InChI:

InChI=1/C6H6O7/c7-2(8)1-6(5(11)12)3(13-6)4(9)10/h3H,1H2,(H,7,8)(H,9,10)(H,11,12)/p-3/t3-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7109 kcal/mol

Physical Properties
Molecular Weight: 187.083 g/mol	logS: -0.53281	SlogP: -5.2362	Reactive groups: 1

Topological Properties
Globularity: 0.244428	Sterimol/B1: 2.68115	Sterimol/B2: 3.54624	Sterimol/B3: 4.04847
Sterimol/B4: 4.6049	Sterimol/L: 9.98784

Surface and Volume Properties
Accessible surface: 323.326	Positive charged surface: 84.8885	Negative charged surface: 238.437	Volume: 132.25
Hydrophobic surface: 57.8371	Hydrophilic surface: 265.4889

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01875603
IBS-ZINC04028703