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MMsINC code: MMs01622910

Type: Neutral
Formula: C₁₄H₁₁BrClNO

SMILES:

Brc1cc(C(=O)Nc2ccc(cc2)C)c(Cl)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3639 kcal/mol

Physical Properties
Molecular Weight: 324.605 g/mol	logS: -5.65347	SlogP: 4.66322	Reactive groups: 0

Topological Properties
Globularity: 0.0177356	Sterimol/B1: 2.84485	Sterimol/B2: 2.87099	Sterimol/B3: 4.69176
Sterimol/B4: 5.27287	Sterimol/L: 15.1675

Surface and Volume Properties
Accessible surface: 500.157	Positive charged surface: 205.679	Negative charged surface: 294.478	Volume: 257.625
Hydrophobic surface: 471.362	Hydrophilic surface: 28.795

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.