MMsINC Database Search


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MMsINC code: MMs00753455

Type: Neutral
Formula: C₁₉H₃₀O₂

SMILES:

O(CCOCCC1CC(CCC1)C)c1cccc(C)c1C

InChI:

InChI=1/C19H30O2/c1-15-6-4-8-18(14-15)10-11-20-12-13-21-19-9-5-7-16(2)17(19)3/h5,7,9,15,18H,4,6,8,10-14H2,1-3H3/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6566 kcal/mol

Physical Properties
Molecular Weight: 290.447 g/mol	logS: -5.73055	SlogP: 4.91524	Reactive groups: 0

Topological Properties
Globularity: 0.0579742	Sterimol/B1: 2.1242	Sterimol/B2: 4.14249	Sterimol/B3: 4.18372
Sterimol/B4: 7.16414	Sterimol/L: 18.4385

Surface and Volume Properties
Accessible surface: 618.33	Positive charged surface: 464.721	Negative charged surface: 153.608	Volume: 324.75
Hydrophobic surface: 592.096	Hydrophilic surface: 26.234

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.