MMsINC Database Search


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MMsINC code: MMs02453512

Type: Ionized
Formula: C₆H₁₁O₆-

SMILES:

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

InChI:

InChI=1/C6H12O6/c1-6(12,5(10)11)4(9)3(8)2-7/h3-4,7-9,12H,2H2,1H3,(H,10,11)/p-1/t3-,4+,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5995 kcal/mol

Physical Properties
Molecular Weight: 179.148 g/mol	logS: 0.63612	SlogP: -3.7986	Reactive groups: 0

Topological Properties
Globularity: 0.20009	Sterimol/B1: 2.48483	Sterimol/B2: 3.37179	Sterimol/B3: 3.7579
Sterimol/B4: 5.01549	Sterimol/L: 10.706

Surface and Volume Properties
Accessible surface: 337.547	Positive charged surface: 204.929	Negative charged surface: 132.618	Volume: 149.5
Hydrophobic surface: 115.441	Hydrophilic surface: 222.106

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

search links for this molecule:

Parent related molecule:

MMs02453511
NCID-ZINC05341168