MMsINC Database Search


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MMsINC code: MMs02401352

Type: Neutral
Formula: C₂₀H₃₄O₄

SMILES:

O(CCOCCOCCO)c1cc(ccc1CC(C)C)CC(C)C

InChI:

InChI=1/C20H34O4/c1-16(2)13-18-5-6-19(14-17(3)4)20(15-18)24-12-11-23-10-9-22-8-7-21/h5-6,15-17,21H,7-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6177 kcal/mol

Physical Properties
Molecular Weight: 338.488 g/mol	logS: -5.24371	SlogP: 3.48784	Reactive groups: 0

Topological Properties
Globularity: 0.10303	Sterimol/B1: 2.24512	Sterimol/B2: 3.71265	Sterimol/B3: 4.61388
Sterimol/B4: 10.5583	Sterimol/L: 16.7751

Surface and Volume Properties
Accessible surface: 699.645	Positive charged surface: 555.481	Negative charged surface: 144.164	Volume: 368.25
Hydrophobic surface: 564.225	Hydrophilic surface: 135.42

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.