MMsINC Database Search


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MMsINC code: MMs03033800

Type: Ionized
Formula: C₆H₁₁O₇-

SMILES:

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

InChI:

InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/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)=44.8363 kcal/mol

Physical Properties
Molecular Weight: 195.147 g/mol	logS: 1.16587	SlogP: -4.8278	Reactive groups: 0

Topological Properties
Globularity: 0.111605	Sterimol/B1: 2.67679	Sterimol/B2: 2.73	Sterimol/B3: 3.03868
Sterimol/B4: 3.81721	Sterimol/L: 12.1599

Surface and Volume Properties
Accessible surface: 348.183	Positive charged surface: 211.494	Negative charged surface: 136.689	Volume: 153.25
Hydrophobic surface: 107.531	Hydrophilic surface: 240.652

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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:

MMs03033799
PUBCHEM-ZINC03650313