MMsINC Database Search


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MMsINC code: MMs00016719

Type: Ionized
Formula: C₆H₉O₇-

SMILES:

O1C(C(=O)[O-])C(O)C(O)C(O)C1O

InChI:

InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0334 kcal/mol

Physical Properties
Molecular Weight: 193.131 g/mol	logS: 0.79112	SlogP: -4.4638	Reactive groups: 0

Topological Properties
Globularity: 0.174488	Sterimol/B1: 2.67043	Sterimol/B2: 3.21739	Sterimol/B3: 3.3103
Sterimol/B4: 5.05487	Sterimol/L: 9.85957

Surface and Volume Properties
Accessible surface: 327.836	Positive charged surface: 186.092	Negative charged surface: 141.744	Volume: 144.25
Hydrophobic surface: 79.1033	Hydrophilic surface: 248.7327

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 5

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:

MMs00016718
ACROSORGANICS-ZINC04213449