MMsINC Database Search


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MMsINC code: MMs00578780

Type: Neutral
Formula: C₁₆H₁₃BrClNO₂

SMILES:

Brc1cc(NC(=O)c2cc(Cl)ccc2)c(cc1)C(=O)CC

InChI:

InChI=1/C16H13BrClNO2/c1-2-15(20)13-7-6-11(17)9-14(13)19-16(21)10-4-3-5-12(18)8-10/h3-9H,2H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7388 kcal/mol

Physical Properties
Molecular Weight: 366.642 g/mol	logS: -5.69359	SlogP: 4.9475	Reactive groups: 0

Topological Properties
Globularity: 0.0394722	Sterimol/B1: 2.09997	Sterimol/B2: 2.45504	Sterimol/B3: 3.82585
Sterimol/B4: 10.5798	Sterimol/L: 13.4815

Surface and Volume Properties
Accessible surface: 550.482	Positive charged surface: 238.11	Negative charged surface: 312.373	Volume: 295.375
Hydrophobic surface: 478.882	Hydrophilic surface: 71.6

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.