MMsINC Database Search


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MMsINC code: MMs01725273

Type: Ionized
Formula: C₄H₄O₆-2

SMILES:

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

InChI:

InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2029 kcal/mol

Physical Properties
Molecular Weight: 148.07 g/mol	logS: 0.30196	SlogP: -4.792	Reactive groups: 0

Topological Properties
Globularity: 0.183675	Sterimol/B1: 2.47438	Sterimol/B2: 3.4595	Sterimol/B3: 3.47023
Sterimol/B4: 3.64944	Sterimol/L: 8.77713

Surface and Volume Properties
Accessible surface: 278.533	Positive charged surface: 108.618	Negative charged surface: 169.915	Volume: 104.625
Hydrophobic surface: 37.9934	Hydrophilic surface: 240.5396

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs01725272
FDA-ZINC00895299