MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03089505

Type: Ionized
Formula: C₆H₁₁O₆-

SMILES:

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

InChI:

InChI=1/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3+,4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5952 kcal/mol

Physical Properties
Molecular Weight: 179.148 g/mol	logS: 0.63612	SlogP: -3.8002	Reactive groups: 0

Topological Properties
Globularity: 0.118543	Sterimol/B1: 2.96159	Sterimol/B2: 3.15738	Sterimol/B3: 3.44085
Sterimol/B4: 3.85648	Sterimol/L: 11.4386

Surface and Volume Properties
Accessible surface: 335.52	Positive charged surface: 196.516	Negative charged surface: 139.004	Volume: 146.25
Hydrophobic surface: 119.163	Hydrophilic surface: 216.357

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03089504
PUBCHEM-ZINC04095707