MMsINC Database Search


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MMsINC code: MMs00009078

Type: Ionized
Formula: C₆H₈O₈-2

SMILES:

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

InChI:

InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3+,4+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5007 kcal/mol

Physical Properties
Molecular Weight: 208.122 g/mol	logS: 0.70704	SlogP: -6.0702	Reactive groups: 0

Topological Properties
Globularity: 0.163345	Sterimol/B1: 2.63619	Sterimol/B2: 2.78134	Sterimol/B3: 2.96693
Sterimol/B4: 3.56294	Sterimol/L: 11.5671

Surface and Volume Properties
Accessible surface: 341.423	Positive charged surface: 152.712	Negative charged surface: 188.711	Volume: 151.375
Hydrophobic surface: 63.6516	Hydrophilic surface: 277.7714

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

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:

MMs00009077
ACROSORGANICS-ZINC01532740