MMsINC Database Search


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MMsINC code: MMs03177052

Type: Neutral
Formula: C₇H₁₄O₆

SMILES:

O1C(C(O)CO)C(O)C(O)C1OC

InChI:

InChI=1/C7H14O6/c1-12-7-5(11)4(10)6(13-7)3(9)2-8/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)=79.7775 kcal/mol

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

Topological Properties
Globularity: 0.155249	Sterimol/B1: 2.09419	Sterimol/B2: 2.99223	Sterimol/B3: 3.11409
Sterimol/B4: 6.94704	Sterimol/L: 10.4754

Surface and Volume Properties
Accessible surface: 378.887	Positive charged surface: 315.785	Negative charged surface: 63.1023	Volume: 170
Hydrophobic surface: 201.837	Hydrophilic surface: 177.05

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.