MMsINC Database Search


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MMsINC code: MMs00011162

Type: Neutral
Formula: C₂₀H₂₆O₄

SMILES:

O(C(=O)c1ccccc1C(OC1CCCCC1)=O)C1CCCCC1

InChI:

InChI=1/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6822 kcal/mol

Physical Properties
Molecular Weight: 330.424 g/mol	logS: -5.09062	SlogP: 4.6656	Reactive groups: 0

Topological Properties
Globularity: 0.0737832	Sterimol/B1: 2.43672	Sterimol/B2: 3.60132	Sterimol/B3: 3.7078
Sterimol/B4: 9.30841	Sterimol/L: 15.681

Surface and Volume Properties
Accessible surface: 618.43	Positive charged surface: 446.161	Negative charged surface: 172.269	Volume: 332.25
Hydrophobic surface: 580.756	Hydrophilic surface: 37.674

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.