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MMsINC code: MMs00115173

Type: Neutral
Formula: C₁₄H₁₁BrClNO

SMILES:

Brc1cc(ccc1)C(=O)Nc1cc(Cl)c(cc1)C

InChI:

InChI=1/C14H11BrClNO/c1-9-5-6-12(8-13(9)16)17-14(18)10-3-2-4-11(15)7-10/h2-8H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5246 kcal/mol

Physical Properties
Molecular Weight: 324.605 g/mol	logS: -5.34002	SlogP: 4.66322	Reactive groups: 0

Topological Properties
Globularity: 0.0179847	Sterimol/B1: 2.52021	Sterimol/B2: 3.00832	Sterimol/B3: 4.36861
Sterimol/B4: 5.13579	Sterimol/L: 15.1879

Surface and Volume Properties
Accessible surface: 505.411	Positive charged surface: 199.152	Negative charged surface: 306.259	Volume: 259.5
Hydrophobic surface: 467.505	Hydrophilic surface: 37.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.