MMsINC Database Search


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MMsINC code: MMs00724637

Type: Neutral
Formula: C₁₆H₁₅BrClNO₂

SMILES:

Brc1cc(C(=O)NCc2ccccc2Cl)c(OCC)cc1

InChI:

InChI=1/C16H15BrClNO2/c1-2-21-15-8-7-12(17)9-13(15)16(20)19-10-11-5-3-4-6-14(11)18/h3-9H,2,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3457 kcal/mol

Physical Properties
Molecular Weight: 368.658 g/mol	logS: -5.50118	SlogP: 4.6976	Reactive groups: 0

Topological Properties
Globularity: 0.0546652	Sterimol/B1: 2.01366	Sterimol/B2: 3.64346	Sterimol/B3: 4.53041
Sterimol/B4: 9.42771	Sterimol/L: 15.9229

Surface and Volume Properties
Accessible surface: 578.061	Positive charged surface: 275.613	Negative charged surface: 302.449	Volume: 304.5
Hydrophobic surface: 516.526	Hydrophilic surface: 61.535

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.