MMsINC Database Search


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MMsINC code: MMs00664127

Type: Neutral
Formula: C₁₇H₂₄BrNO₂

SMILES:

Brc1cc(ccc1OCC(=O)NC1CCCCCC1)CC

InChI:

InChI=1/C17H24BrNO2/c1-2-13-9-10-16(15(18)11-13)21-12-17(20)19-14-7-5-3-4-6-8-14/h9-11,14H,2-8,12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6646 kcal/mol

Physical Properties
Molecular Weight: 354.288 g/mol	logS: -5.67372	SlogP: 4.22927	Reactive groups: 0

Topological Properties
Globularity: 0.0352999	Sterimol/B1: 2.27123	Sterimol/B2: 3.72389	Sterimol/B3: 4.65416
Sterimol/B4: 5.26369	Sterimol/L: 18.8716

Surface and Volume Properties
Accessible surface: 596.098	Positive charged surface: 376.901	Negative charged surface: 219.197	Volume: 318.625
Hydrophobic surface: 528.808	Hydrophilic surface: 67.29

Pharmacophoric Properties
Hydrogen bond donors: 1	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.