MMsINC Database Search


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MMsINC code: MMs00613440

Type: Neutral
Formula: C₁₃H₉BrClNO₂

SMILES:

Brc1ccc(cc1)C(=O)Nc1cc(Cl)ccc1O

InChI:

InChI=1/C13H9BrClNO2/c14-9-3-1-8(2-4-9)13(18)16-11-7-10(15)5-6-12(11)17/h1-7,17H,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6501 kcal/mol

Physical Properties
Molecular Weight: 326.577 g/mol	logS: -4.8176	SlogP: 4.0604	Reactive groups: 0

Topological Properties
Globularity: 0.0206985	Sterimol/B1: 2.1371	Sterimol/B2: 3.03247	Sterimol/B3: 3.65177
Sterimol/B4: 5.54127	Sterimol/L: 15.7224

Surface and Volume Properties
Accessible surface: 489.192	Positive charged surface: 186.471	Negative charged surface: 302.721	Volume: 247.5
Hydrophobic surface: 411.017	Hydrophilic surface: 78.175

Pharmacophoric Properties
Hydrogen bond donors: 2	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.