MMsINC Database Search


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MMsINC code: MMs03079074

Type: Ionized
Formula: C₆H₉O₇-

SMILES:

O1C(O)(C(=O)[O-])C(O)C(O)C1CO

InChI:

InChI=1/C6H10O7/c7-1-2-3(8)4(9)6(12,13-2)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/p-1/t2-,3+,4-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3257 kcal/mol

Physical Properties
Molecular Weight: 193.131 g/mol	logS: 0.61589	SlogP: -4.4622	Reactive groups: 0

Topological Properties
Globularity: 0.337221	Sterimol/B1: 3.16271	Sterimol/B2: 3.48335	Sterimol/B3: 3.55737
Sterimol/B4: 4.10756	Sterimol/L: 9.27893

Surface and Volume Properties
Accessible surface: 325.048	Positive charged surface: 187.355	Negative charged surface: 137.693	Volume: 142.625
Hydrophobic surface: 100.109	Hydrophilic surface: 224.939

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs03079073
PUBCHEM-ZINC03869932