MMsINC Database Search


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MMsINC code: MMs02852356

Type: Neutral
Formula: C₁₂H₁₇BrO

SMILES:

BrCC(OCCCC)c1ccccc1

InChI:

InChI=1/C12H17BrO/c1-2-3-9-14-12(10-13)11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3848 kcal/mol

Physical Properties
Molecular Weight: 257.171 g/mol	logS: -3.63881	SlogP: 4.0348	Reactive groups: 1

Topological Properties
Globularity: 0.0914553	Sterimol/B1: 2.82696	Sterimol/B2: 3.25938	Sterimol/B3: 3.60881
Sterimol/B4: 6.37154	Sterimol/L: 14.3156

Surface and Volume Properties
Accessible surface: 466.404	Positive charged surface: 273.237	Negative charged surface: 193.167	Volume: 233.375
Hydrophobic surface: 366.632	Hydrophilic surface: 99.772

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.