MMsINC Database Search


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MMsINC code: MMs00735654

Type: Neutral
Formula: C₁₇H₂₈OS

SMILES:

S(C(C)C)CCCCOc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H28OS/c1-14(2)19-13-7-6-12-18-16-10-8-15(9-11-16)17(3,4)5/h8-11,14H,6-7,12-13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1288 kcal/mol

Physical Properties
Molecular Weight: 280.476 g/mol	logS: -5.50468	SlogP: 5.2847	Reactive groups: 0

Topological Properties
Globularity: 0.0265498	Sterimol/B1: 2.60857	Sterimol/B2: 3.24878	Sterimol/B3: 3.96254
Sterimol/B4: 5.52455	Sterimol/L: 19.8778

Surface and Volume Properties
Accessible surface: 599.273	Positive charged surface: 413.374	Negative charged surface: 185.899	Volume: 312.375
Hydrophobic surface: 472.612	Hydrophilic surface: 126.661

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.