MMsINC Database Search


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MMsINC code: MMs00056452

Type: Neutral
Formula: C₁₂H₁₅BrO₂

SMILES:

BrC(C)(C)C1OCc2c(CO1)cccc2

InChI:

InChI=1/C12H15BrO2/c1-12(2,13)11-14-7-9-5-3-4-6-10(9)8-15-11/h3-6,11H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3301 kcal/mol

Physical Properties
Molecular Weight: 271.154 g/mol	logS: -3.3948	SlogP: 4.1857	Reactive groups: 0

Topological Properties
Globularity: 0.179116	Sterimol/B1: 3.22836	Sterimol/B2: 3.52099	Sterimol/B3: 3.80579
Sterimol/B4: 5.0146	Sterimol/L: 12.1572

Surface and Volume Properties
Accessible surface: 435.024	Positive charged surface: 245.31	Negative charged surface: 189.714	Volume: 228.25
Hydrophobic surface: 303.957	Hydrophilic surface: 131.067

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.