MMsINC Database Search


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MMsINC code: MMs00718193

Type: Neutral
Formula: C₁₅H₁₃BrClNO₂

SMILES:

Brc1cc(ccc1)C(=O)Nc1cc(C)c(Cl)cc1OC

InChI:

InChI=1/C15H13BrClNO2/c1-9-6-13(14(20-2)8-12(9)17)18-15(19)10-4-3-5-11(16)7-10/h3-8H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7547 kcal/mol

Physical Properties
Molecular Weight: 354.631 g/mol	logS: -5.3904	SlogP: 4.67182	Reactive groups: 0

Topological Properties
Globularity: 0.0271745	Sterimol/B1: 2.08322	Sterimol/B2: 3.03472	Sterimol/B3: 3.09549
Sterimol/B4: 8.68682	Sterimol/L: 15.461

Surface and Volume Properties
Accessible surface: 540.903	Positive charged surface: 258.699	Negative charged surface: 282.204	Volume: 284.75
Hydrophobic surface: 499.656	Hydrophilic surface: 41.247

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.