MMsINC Database Search


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MMsINC code: MMs02147680

Type: Ionized
Formula: C₅H₉O₆-

SMILES:

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

InChI:

InChI=1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.958 kcal/mol

Physical Properties
Molecular Weight: 165.121 g/mol	logS: 0.96333	SlogP: -4.1887	Reactive groups: 0

Topological Properties
Globularity: 0.16147	Sterimol/B1: 2.52111	Sterimol/B2: 3.41099	Sterimol/B3: 3.58594
Sterimol/B4: 3.97949	Sterimol/L: 10.7267

Surface and Volume Properties
Accessible surface: 312.172	Positive charged surface: 180.363	Negative charged surface: 131.809	Volume: 129.5
Hydrophobic surface: 94.2061	Hydrophilic surface: 217.9659

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs02147679
MAYBRIDGE-ZINC00895290