MMsINC Database Search


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MMsINC code: MMs03028246

Type: Neutral
Formula: C₁₅H₂₂O₅

SMILES:

O1c2cc(OCCOCCOCCCC)ccc2OC1

InChI:

InChI=1/C15H22O5/c1-2-3-6-16-7-8-17-9-10-18-13-4-5-14-15(11-13)20-12-19-14/h4-5,11H,2-3,6-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1171 kcal/mol

Physical Properties
Molecular Weight: 282.336 g/mol	logS: -2.71984	SlogP: 2.6274	Reactive groups: 0

Topological Properties
Globularity: 0.0738774	Sterimol/B1: 2.23282	Sterimol/B2: 3.13331	Sterimol/B3: 4.42063
Sterimol/B4: 7.853	Sterimol/L: 17.3364

Surface and Volume Properties
Accessible surface: 595.463	Positive charged surface: 467.47	Negative charged surface: 127.993	Volume: 280.5
Hydrophobic surface: 504.607	Hydrophilic surface: 90.856

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.