MMsINC Database Search


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MMsINC code: MMs00100110

Type: Neutral
Formula: C₁₄H₁₁BrClNO₂

SMILES:

Brc1ccccc1C(=O)Nc1cc(Cl)ccc1OC

InChI:

InChI=1/C14H11BrClNO2/c1-19-13-7-6-9(16)8-12(13)17-14(18)10-4-2-3-5-11(10)15/h2-8H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5616 kcal/mol

Physical Properties
Molecular Weight: 340.604 g/mol	logS: -5.22993	SlogP: 4.3634	Reactive groups: 0

Topological Properties
Globularity: 0.0194488	Sterimol/B1: 2.52196	Sterimol/B2: 2.80621	Sterimol/B3: 2.99012
Sterimol/B4: 8.60902	Sterimol/L: 13.9014

Surface and Volume Properties
Accessible surface: 511.973	Positive charged surface: 242.887	Negative charged surface: 269.086	Volume: 266.25
Hydrophobic surface: 485.658	Hydrophilic surface: 26.315

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.