MMsINC Database Search


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MMsINC code: MMs00016111

Type: Neutral
Formula: C₇H₁₄O₆

SMILES:

O1C(CO)C(O)C(OC)C(O)C1O

InChI:

InChI=1/C7H14O6/c1-12-6-4(9)3(2-8)13-7(11)5(6)10/h3-11H,2H2,1H3/t3-,4-,5-,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4176 kcal/mol

Physical Properties
Molecular Weight: 194.183 g/mol	logS: 0.90477	SlogP: -2.5673	Reactive groups: 0

Topological Properties
Globularity: 0.126175	Sterimol/B1: 2.72294	Sterimol/B2: 2.81133	Sterimol/B3: 3.44845
Sterimol/B4: 5.62293	Sterimol/L: 11.4693

Surface and Volume Properties
Accessible surface: 372.804	Positive charged surface: 299.387	Negative charged surface: 73.4176	Volume: 167.5
Hydrophobic surface: 183.964	Hydrophilic surface: 188.84

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.