MMsINC Database Search


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MMsINC code: MMs00024513

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)=42.0623 kcal/mol

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

Topological Properties
Globularity: 0.380907	Sterimol/B1: 2.54077	Sterimol/B2: 2.876	Sterimol/B3: 4.1381
Sterimol/B4: 4.87026	Sterimol/L: 8.91442

Surface and Volume Properties
Accessible surface: 318.418	Positive charged surface: 179.163	Negative charged surface: 139.254	Volume: 144.25
Hydrophobic surface: 88.5765	Hydrophilic surface: 229.8415

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:

MMs00024512
ALFAAESAR-ZINC04097162