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MMsINC code: MMs02285308

Type: Neutral
Formula: C₁₂H₁₈BrNO

SMILES:

Brc1ccc(cc1)C(O)CN(CC)CC

InChI:

InChI=1/C12H18BrNO/c1-3-14(4-2)9-12(15)10-5-7-11(13)8-6-10/h5-8,12,15H,3-4,9H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4171 kcal/mol

Physical Properties
Molecular Weight: 272.186 g/mol	logS: -2.7986	SlogP: 2.9198	Reactive groups: 0

Topological Properties
Globularity: 0.0836436	Sterimol/B1: 2.64186	Sterimol/B2: 3.08761	Sterimol/B3: 3.72129
Sterimol/B4: 5.49285	Sterimol/L: 14.765

Surface and Volume Properties
Accessible surface: 466.932	Positive charged surface: 255.122	Negative charged surface: 211.81	Volume: 243.625
Hydrophobic surface: 386.867	Hydrophilic surface: 80.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02285309
NCID-ZINC01644082