MMsINC Database Search


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MMsINC code: MMs03404846

Type: Neutral
Formula: C₁₆H₂₁BrClNO₂

SMILES:

Brc1cc(Cl)c(OCC(=O)NC2CCCC(C)C2C)cc1

InChI:

InChI=1/C16H21BrClNO2/c1-10-4-3-5-14(11(10)2)19-16(20)9-21-15-7-6-12(17)8-13(15)18/h6-8,10-11,14H,3-5,9H2,1-2H3,(H,19,20)/t10-,11+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.223 kcal/mol

Physical Properties
Molecular Weight: 374.706 g/mol	logS: -5.62064	SlogP: 4.4222	Reactive groups: 0

Topological Properties
Globularity: 0.0469884	Sterimol/B1: 2.88384	Sterimol/B2: 3.49629	Sterimol/B3: 3.81174
Sterimol/B4: 5.72849	Sterimol/L: 18.6112

Surface and Volume Properties
Accessible surface: 590.023	Positive charged surface: 309.317	Negative charged surface: 280.707	Volume: 316.5
Hydrophobic surface: 511.463	Hydrophilic surface: 78.56

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.