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MMsINC code: MMs02339841

Type: Ionized
Formula: C₆H₈O₆-2

SMILES:

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

InChI:

InChI=1/C6H10O6/c7-1-3(5(9)10)4(2-8)6(11)12/h3-4,7-8H,1-2H2,(H,9,10)(H,11,12)/p-2/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.91863 kcal/mol

Physical Properties
Molecular Weight: 176.124 g/mol	logS: 0.789	SlogP: -4.2968	Reactive groups: 0

Topological Properties
Globularity: 0.352997	Sterimol/B1: 3.1099	Sterimol/B2: 3.87739	Sterimol/B3: 4.26912
Sterimol/B4: 4.3332	Sterimol/L: 8.38733

Surface and Volume Properties
Accessible surface: 314.073	Positive charged surface: 157.628	Negative charged surface: 156.445	Volume: 140
Hydrophobic surface: 104.296	Hydrophilic surface: 209.777

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:

MMs02339840
NCID-ZINC01713292