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MMsINC code: MMs02314057

Type: Neutral
Formula: C₁₃H₁₇Br₂NO

SMILES:

Brc1cc(cc(Br)c1O)CNC1CCCCC1

InChI:

InChI=1/C13H17Br2NO/c14-11-6-9(7-12(15)13(11)17)8-16-10-4-2-1-3-5-10/h6-7,10,16-17H,1-5,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1631 kcal/mol

Physical Properties
Molecular Weight: 363.093 g/mol	logS: -4.41535	SlogP: 4.6059	Reactive groups: 0

Topological Properties
Globularity: 0.0653925	Sterimol/B1: 3.13366	Sterimol/B2: 3.38262	Sterimol/B3: 3.76928
Sterimol/B4: 6.09369	Sterimol/L: 14.8064

Surface and Volume Properties
Accessible surface: 526.802	Positive charged surface: 274.75	Negative charged surface: 252.052	Volume: 276
Hydrophobic surface: 474.412	Hydrophilic surface: 52.39

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02314058
NCID-ZINC01679475