MMsINC Database Search


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MMsINC code: MMs00004658

Type: Neutral
Formula: C₁₄H₂₁BrO

SMILES:

Brc1cc(cc(C(C)(C)C)c1O)C(C)(C)C

InChI:

InChI=1/C14H21BrO/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,16H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5737 kcal/mol

Physical Properties
Molecular Weight: 285.225 g/mol	logS: -5.83903	SlogP: 4.7497	Reactive groups: 0

Topological Properties
Globularity: 0.15037	Sterimol/B1: 2.46054	Sterimol/B2: 2.86461	Sterimol/B3: 4.84405
Sterimol/B4: 7.69292	Sterimol/L: 11.8025

Surface and Volume Properties
Accessible surface: 470.058	Positive charged surface: 262.38	Negative charged surface: 207.678	Volume: 261.125
Hydrophobic surface: 346.563	Hydrophilic surface: 123.495

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.