MMsINC Database Search


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MMsINC code: MMs02381230

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4772 kcal/mol

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

Topological Properties
Globularity: 0.11593	Sterimol/B1: 2.5471	Sterimol/B2: 3.28412	Sterimol/B3: 3.74498
Sterimol/B4: 3.87441	Sterimol/L: 11.9062

Surface and Volume Properties
Accessible surface: 345.306	Positive charged surface: 203.309	Negative charged surface: 141.997	Volume: 154.875
Hydrophobic surface: 106.146	Hydrophilic surface: 239.16

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:

MMs02381229
NCID-ZINC03869786