MMsINC Database Search


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MMsINC code: MMs02317182

Type: Neutral
Formula: C₁₇H₂₄BrNO₂

SMILES:

Brc1cc(C2CCCCC2)c(O)c(c1)C(=O)NCCCC

InChI:

InChI=1/C17H24BrNO2/c1-2-3-9-19-17(21)15-11-13(18)10-14(16(15)20)12-7-5-4-6-8-12/h10-12,20H,2-9H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9094 kcal/mol

Physical Properties
Molecular Weight: 354.288 g/mol	logS: -5.93818	SlogP: 4.7323	Reactive groups: 0

Topological Properties
Globularity: 0.037606	Sterimol/B1: 3.59121	Sterimol/B2: 3.6585	Sterimol/B3: 3.78443
Sterimol/B4: 6.17262	Sterimol/L: 18.9176

Surface and Volume Properties
Accessible surface: 599.766	Positive charged surface: 388.774	Negative charged surface: 210.992	Volume: 317.125
Hydrophobic surface: 504.391	Hydrophilic surface: 95.375

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: no related molecules available.