MMsINC Database Search


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MMsINC code: MMs00016615

Type: Neutral
Formula: C₇H₁₄O₆

SMILES:

O(C)C1C(O)C(O)C(O)C(O)C1O

InChI:

InChI=1/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6+,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3178 kcal/mol

Physical Properties
Molecular Weight: 194.183 g/mol	logS: 1.13068	SlogP: -3.1805	Reactive groups: 0

Topological Properties
Globularity: 0.217237	Sterimol/B1: 3.13204	Sterimol/B2: 3.83189	Sterimol/B3: 3.88849
Sterimol/B4: 4.65346	Sterimol/L: 10.7398

Surface and Volume Properties
Accessible surface: 360.787	Positive charged surface: 284.955	Negative charged surface: 75.832	Volume: 167.375
Hydrophobic surface: 152.388	Hydrophilic surface: 208.399

Pharmacophoric Properties
Hydrogen bond donors: 5	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.