MMsINC Database Search


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MMsINC code: MMs01530116

Type: Neutral
Formula: C₁₈H₂₈O₅

SMILES:

O1CCOCCOc2cc(ccc2OCCOCC1)C(C)(C)C

InChI:

InChI=1/C18H28O5/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/h4-5,14H,6-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.366 kcal/mol

Physical Properties
Molecular Weight: 324.417 g/mol	logS: -4.08198	SlogP: 2.8051	Reactive groups: 0

Topological Properties
Globularity: 0.0648008	Sterimol/B1: 3.52471	Sterimol/B2: 3.76796	Sterimol/B3: 4.59635
Sterimol/B4: 6.20314	Sterimol/L: 15.8375

Surface and Volume Properties
Accessible surface: 580.979	Positive charged surface: 470.804	Negative charged surface: 110.176	Volume: 332.125
Hydrophobic surface: 502.082	Hydrophilic surface: 78.897

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.