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MMsINC code: MMs02188096

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6526 kcal/mol

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

Topological Properties
Globularity: 0.150785	Sterimol/B1: 2.77328	Sterimol/B2: 2.92484	Sterimol/B3: 2.97467
Sterimol/B4: 3.56237	Sterimol/L: 11.7581

Surface and Volume Properties
Accessible surface: 340.248	Positive charged surface: 155.765	Negative charged surface: 184.483	Volume: 149.125
Hydrophobic surface: 60.2676	Hydrophilic surface: 279.9804

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

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Parent related molecule:

MMs02188095
MICROSOURCE-ZINC03860635