MMsINC Database Search


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

MMsINC code: MMs01771424

Type: Ionized
Formula: C₅H₆O₇-2

SMILES:

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

InChI:

InChI=1/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/p-2/t1-,2+,3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5952 kcal/mol

Physical Properties
Molecular Weight: 178.096 g/mol	logS: 0.5045	SlogP: -5.4311	Reactive groups: 0

Topological Properties
Globularity: 0.216933	Sterimol/B1: 3.09812	Sterimol/B2: 3.45406	Sterimol/B3: 3.55523
Sterimol/B4: 4.18162	Sterimol/L: 9.54062

Surface and Volume Properties
Accessible surface: 305.88	Positive charged surface: 131.048	Negative charged surface: 174.832	Volume: 128.625
Hydrophobic surface: 50.902	Hydrophilic surface: 254.978

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs01771423
IBS-ZINC01564967