MMsINC Database Search


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MMsINC code: MMs00847385

Type: Neutral
Formula: C₁₄H₁₁BrClNO

SMILES:

Brc1cc(C(=O)Nc2ccccc2C)c(Cl)cc1

InChI:

InChI=1/C14H11BrClNO/c1-9-4-2-3-5-13(9)17-14(18)11-8-10(15)6-7-12(11)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)=73.6337 kcal/mol

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

Topological Properties
Globularity: 0.0200158	Sterimol/B1: 2.4286	Sterimol/B2: 2.89298	Sterimol/B3: 3.43131
Sterimol/B4: 7.24594	Sterimol/L: 14.1527

Surface and Volume Properties
Accessible surface: 494.294	Positive charged surface: 198.153	Negative charged surface: 296.141	Volume: 257.75
Hydrophobic surface: 474.508	Hydrophilic surface: 19.786

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.