MMsINC Database Search


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MMsINC code: MMs03504268

Type: Neutral
Formula: C₈H₁₄O₆

SMILES:

O1C2C(OC(OC2)C)C(O)C(O)C1O

InChI:

InChI=1/C8H14O6/c1-3-12-2-4-7(13-3)5(9)6(10)8(11)14-4/h3-11H,2H2,1H3/t3-,4-,5-,6-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4509 kcal/mol

Physical Properties
Molecular Weight: 206.194 g/mol	logS: 0.20281	SlogP: -1.8132	Reactive groups: 0

Topological Properties
Globularity: 0.0870603	Sterimol/B1: 2.57412	Sterimol/B2: 3.16167	Sterimol/B3: 3.86945
Sterimol/B4: 5.0111	Sterimol/L: 11.7247

Surface and Volume Properties
Accessible surface: 385.733	Positive charged surface: 291.327	Negative charged surface: 94.4057	Volume: 177.5
Hydrophobic surface: 198.129	Hydrophilic surface: 187.604

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.