MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01875606

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)=63.3827 kcal/mol

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

Topological Properties
Globularity: 0.213939	Sterimol/B1: 2.40168	Sterimol/B2: 2.83628	Sterimol/B3: 3.44249
Sterimol/B4: 4.95753	Sterimol/L: 9.80645

Surface and Volume Properties
Accessible surface: 327.635	Positive charged surface: 85.0585	Negative charged surface: 242.576	Volume: 135.125
Hydrophobic surface: 53.5001	Hydrophilic surface: 274.1349

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:

MMs01875605
IBS-ZINC04028704