MMsINC Database Search


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MMsINC code: MMs03683704

Type: Neutral
Formula: C₁₈H₃₄O₅

SMILES:

O1C2CC(CCC2OCCOCCOCCOCC1)C(C)(C)C

InChI:

InChI=1/C18H34O5/c1-18(2,3)15-4-5-16-17(14-15)23-13-11-21-9-7-19-6-8-20-10-12-22-16/h15-17H,4-14H2,1-3H3/t15-,16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.487 kcal/mol

Physical Properties
Molecular Weight: 330.465 g/mol	logS: -3.46938	SlogP: 2.6664	Reactive groups: 0

Topological Properties
Globularity: 0.0585683	Sterimol/B1: 2.02675	Sterimol/B2: 4.89168	Sterimol/B3: 5.15778
Sterimol/B4: 5.21812	Sterimol/L: 16.3657

Surface and Volume Properties
Accessible surface: 580.306	Positive charged surface: 485.428	Negative charged surface: 94.8782	Volume: 346
Hydrophobic surface: 498.618	Hydrophilic surface: 81.688

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.