MMsINC Database Search


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MMsINC code: MMs01771315

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1728 kcal/mol

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

Topological Properties
Globularity: 0.37211	Sterimol/B1: 2.38338	Sterimol/B2: 3.17344	Sterimol/B3: 3.65955
Sterimol/B4: 5.71653	Sterimol/L: 9.3486

Surface and Volume Properties
Accessible surface: 331.365	Positive charged surface: 190.55	Negative charged surface: 140.814	Volume: 147.375
Hydrophobic surface: 78.786	Hydrophilic surface: 252.579

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:

MMs01771314
IBS-ZINC01530444