MMsINC Database Search


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MMsINC code: MMs03404866

Type: Neutral
Formula: C₆H₁₂O₇

SMILES:

O1C(CO)C(O)C(O)C(O)C1(O)O

InChI:

InChI=1/C6H12O7/c7-1-2-3(8)4(9)5(10)6(11,12)13-2/h2-5,7-12H,1H2/t2-,3-,4+,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7572 kcal/mol

Physical Properties
Molecular Weight: 196.155 g/mol	logS: 1.2213	SlogP: -3.9014	Reactive groups: 0

Topological Properties
Globularity: 0.237321	Sterimol/B1: 3.06466	Sterimol/B2: 3.68897	Sterimol/B3: 4.40578
Sterimol/B4: 4.79398	Sterimol/L: 9.75105

Surface and Volume Properties
Accessible surface: 357.141	Positive charged surface: 259.748	Negative charged surface: 97.3926	Volume: 155
Hydrophobic surface: 92.6841	Hydrophilic surface: 264.4569

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03404867
PUBCHEM-ZINC05829943