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MMsINC code: MMs02248631

Type: Neutral
Formula: C₁₃H₁₈BrNO

SMILES:

Brc1cc(CNC2CCCCC2)c(O)cc1

InChI:

InChI=1/C13H18BrNO/c14-11-6-7-13(16)10(8-11)9-15-12-4-2-1-3-5-12/h6-8,12,15-16H,1-5,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.781 kcal/mol

Physical Properties
Molecular Weight: 284.197 g/mol	logS: -3.32496	SlogP: 3.8434	Reactive groups: 0

Topological Properties
Globularity: 0.0727997	Sterimol/B1: 2.9484	Sterimol/B2: 3.60106	Sterimol/B3: 3.93194
Sterimol/B4: 4.90049	Sterimol/L: 14.4733

Surface and Volume Properties
Accessible surface: 481.721	Positive charged surface: 286.511	Negative charged surface: 195.211	Volume: 248.875
Hydrophobic surface: 432.378	Hydrophilic surface: 49.343

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

MMs02248632
NCID-ZINC01594248