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MMsINC code: MMs02381245

Type: Ionized
Formula: C₆H₁₁O₆-

SMILES:

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

InChI:

InChI=1/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/p-1/t3-,4+,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.261 kcal/mol

Physical Properties
Molecular Weight: 179.148 g/mol	logS: 1.08141	SlogP: -3.7986	Reactive groups: 0

Topological Properties
Globularity: 0.0756227	Sterimol/B1: 2.57863	Sterimol/B2: 3.14035	Sterimol/B3: 3.1796
Sterimol/B4: 3.88497	Sterimol/L: 12.0808

Surface and Volume Properties
Accessible surface: 338.616	Positive charged surface: 202.656	Negative charged surface: 135.96	Volume: 148.5
Hydrophobic surface: 121.559	Hydrophilic surface: 217.057

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

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Parent related molecule:

MMs02381244
NCID-ZINC03869819