MMsINC Database Search


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MMsINC code: MMs03333633

Type: Neutral
Formula: C₁₉H₃₀O₅

SMILES:

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

InChI:

InChI=1/C19H30O5/c1-4-19(2,3)16-5-6-17-18(15-16)24-14-12-22-10-8-20-7-9-21-11-13-23-17/h5-6,15H,4,7-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.372 kcal/mol

Physical Properties
Molecular Weight: 338.444 g/mol	logS: -4.5972	SlogP: 3.1952	Reactive groups: 0

Topological Properties
Globularity: 0.0558998	Sterimol/B1: 3.49377	Sterimol/B2: 3.73708	Sterimol/B3: 5.21134
Sterimol/B4: 5.59933	Sterimol/L: 16.9595

Surface and Volume Properties
Accessible surface: 599.952	Positive charged surface: 484.05	Negative charged surface: 115.902	Volume: 349.5
Hydrophobic surface: 519.262	Hydrophilic surface: 80.69

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.