MMsINC Database Search


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MMsINC code: MMs02435171

Type: Neutral
Formula: C₇H₁₄O₆

SMILES:

O1COC(CO)C(O)C1C(O)CO

InChI:

InChI=1/C7H14O6/c8-1-4(10)7-6(11)5(2-9)12-3-13-7/h4-11H,1-3H2/t4-,5-,6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3449 kcal/mol

Physical Properties
Molecular Weight: 194.183 g/mol	logS: 1.08	SlogP: -2.5657	Reactive groups: 0

Topological Properties
Globularity: 0.101551	Sterimol/B1: 2.39862	Sterimol/B2: 3.00508	Sterimol/B3: 3.23118
Sterimol/B4: 5.85631	Sterimol/L: 12.8426

Surface and Volume Properties
Accessible surface: 375.494	Positive charged surface: 295.153	Negative charged surface: 80.3408	Volume: 168
Hydrophobic surface: 163.907	Hydrophilic surface: 211.587

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.