MMsINC Database Search


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MMsINC code: MMs00775735

Type: Neutral
Formula: C₁₆H₂₁BrClNO₂

SMILES:

Brc1cc(Cl)c(OCC(=O)NC2CCCCCCC2)cc1

InChI:

InChI=1/C16H21BrClNO2/c17-12-8-9-15(14(18)10-12)21-11-16(20)19-13-6-4-2-1-3-5-7-13/h8-10,13H,1-7,11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.956 kcal/mol

Physical Properties
Molecular Weight: 374.706 g/mol	logS: -5.93409	SlogP: 4.7104	Reactive groups: 0

Topological Properties
Globularity: 0.0607824	Sterimol/B1: 2.86491	Sterimol/B2: 3.68151	Sterimol/B3: 3.89326
Sterimol/B4: 6.09031	Sterimol/L: 17.9143

Surface and Volume Properties
Accessible surface: 582.177	Positive charged surface: 307.472	Negative charged surface: 274.704	Volume: 314.5
Hydrophobic surface: 539.068	Hydrophilic surface: 43.109

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.