MMsINC Database Search


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MMsINC code: MMs02389967

Type: Neutral
Formula: C₁₆H₂₂O₆

SMILES:

O1C2OC(OC2C(OCc2ccccc2)C1C(O)CO)(C)C

InChI:

InChI=1/C16H22O6/c1-16(2)21-14-13(19-9-10-6-4-3-5-7-10)12(11(18)8-17)20-15(14)22-16/h3-7,11-15,17-18H,8-9H2,1-2H3/t11-,12+,13-,14+,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.576 kcal/mol

Physical Properties
Molecular Weight: 310.346 g/mol	logS: -2.41271	SlogP: 1.0678	Reactive groups: 0

Topological Properties
Globularity: 0.103427	Sterimol/B1: 2.74636	Sterimol/B2: 4.12414	Sterimol/B3: 4.41003
Sterimol/B4: 7.84946	Sterimol/L: 15.0819

Surface and Volume Properties
Accessible surface: 554.056	Positive charged surface: 370.973	Negative charged surface: 183.084	Volume: 292.875
Hydrophobic surface: 384.747	Hydrophilic surface: 169.309

Pharmacophoric Properties
Hydrogen bond donors: 2	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.