MMsINC Database Search


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MMsINC code: MMs01905957

Type: Neutral
Formula: C₁₇H₂₄O₆

SMILES:

O1CCOCCOc2cc(ccc2OCCOCC1)C(=O)CC

InChI:

InChI=1/C17H24O6/c1-2-15(18)14-3-4-16-17(13-14)23-12-10-21-8-6-19-5-7-20-9-11-22-16/h3-4,13H,2,5-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.138 kcal/mol

Physical Properties
Molecular Weight: 324.373 g/mol	logS: -2.57644	SlogP: 2.1003	Reactive groups: 0

Topological Properties
Globularity: 0.0419018	Sterimol/B1: 2.59609	Sterimol/B2: 3.94918	Sterimol/B3: 4.78643
Sterimol/B4: 6.06031	Sterimol/L: 17.0799

Surface and Volume Properties
Accessible surface: 571.658	Positive charged surface: 461.088	Negative charged surface: 110.57	Volume: 316.375
Hydrophobic surface: 494.843	Hydrophilic surface: 76.815

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

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.