MMsINC Database Search


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MMsINC code: MMs03224281

Type: Neutral
Formula: C₁₆H₂₄O₆

SMILES:

O1CCOCCOc2cc(ccc2OCCOCC1)C(O)C

InChI:

InChI=1/C16H24O6/c1-13(17)14-2-3-15-16(12-14)22-11-9-20-7-5-18-4-6-19-8-10-21-15/h2-3,12-13,17H,4-11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.02 kcal/mol

Physical Properties
Molecular Weight: 312.362 g/mol	logS: -2.16063	SlogP: 1.6564	Reactive groups: 0

Topological Properties
Globularity: 0.0514761	Sterimol/B1: 2.70007	Sterimol/B2: 3.67708	Sterimol/B3: 4.41556
Sterimol/B4: 6.41313	Sterimol/L: 15.5249

Surface and Volume Properties
Accessible surface: 549.027	Positive charged surface: 443.251	Negative charged surface: 105.776	Volume: 305.375
Hydrophobic surface: 458.298	Hydrophilic surface: 90.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.