MMsINC Database Search


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MMsINC code: MMs02327344

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)=29.0348 kcal/mol

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

Topological Properties
Globularity: 0.116041	Sterimol/B1: 3.06766	Sterimol/B2: 3.10984	Sterimol/B3: 3.24237
Sterimol/B4: 3.88473	Sterimol/L: 11.8924

Surface and Volume Properties
Accessible surface: 341.55	Positive charged surface: 208.365	Negative charged surface: 133.184	Volume: 147.625
Hydrophobic surface: 125.178	Hydrophilic surface: 216.372

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:

MMs02327343
NCID-ZINC01696607