MMsINC Database Search


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MMsINC code: MMs01821669

Type: Neutral
Formula: C₁₇H₂₇BrO

SMILES:

BrCCCc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C

InChI:

InChI=1/C17H27BrO/c1-16(2,3)13-10-12(8-7-9-18)11-14(15(13)19)17(4,5)6/h10-11,19H,7-9H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0663 kcal/mol

Physical Properties
Molecular Weight: 327.306 g/mol	logS: -5.76552	SlogP: 5.31467	Reactive groups: 1

Topological Properties
Globularity: 0.16589	Sterimol/B1: 2.42971	Sterimol/B2: 3.32048	Sterimol/B3: 4.14653
Sterimol/B4: 9.76623	Sterimol/L: 13.0189

Surface and Volume Properties
Accessible surface: 561.979	Positive charged surface: 334.956	Negative charged surface: 227.023	Volume: 316
Hydrophobic surface: 352.233	Hydrophilic surface: 209.746

Pharmacophoric Properties
Hydrogen bond donors: 1	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.