MMsINC Database Search


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MMsINC code: MMs00020672

Type: Neutral
Formula: C₁₀H₁₃BrO

SMILES:

Brc1ccc(OC(C)(C)C)cc1

InChI:

InChI=1/C10H13BrO/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.862 kcal/mol

Physical Properties
Molecular Weight: 229.117 g/mol	logS: -3.50728	SlogP: 3.6264	Reactive groups: 0

Topological Properties
Globularity: 0.138857	Sterimol/B1: 2.40286	Sterimol/B2: 2.95321	Sterimol/B3: 4.82697
Sterimol/B4: 4.8717	Sterimol/L: 12.4956

Surface and Volume Properties
Accessible surface: 397.596	Positive charged surface: 194.071	Negative charged surface: 203.526	Volume: 192.5
Hydrophobic surface: 339.583	Hydrophilic surface: 58.013

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.