MMsINC Database Search


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MMsINC code: MMs02408043

Type: Ionized
Formula: C₆H₁₁O₆-

SMILES:

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

InChI:

InChI=1/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/p-1/t3-,4+,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1093 kcal/mol

Physical Properties
Molecular Weight: 179.148 g/mol	logS: 0.76156	SlogP: -3.7986	Reactive groups: 0

Topological Properties
Globularity: 0.0685034	Sterimol/B1: 2.70663	Sterimol/B2: 3.12706	Sterimol/B3: 3.12729
Sterimol/B4: 3.93818	Sterimol/L: 12.1379

Surface and Volume Properties
Accessible surface: 347.719	Positive charged surface: 216.054	Negative charged surface: 131.665	Volume: 149.625
Hydrophobic surface: 122.382	Hydrophilic surface: 225.337

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:

MMs02408042
NCID-ZINC04803507