MMsINC Database Search


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MMsINC code: MMs00114719

Type: Neutral
Formula: C₁₄H₁₁BrClNO

SMILES:

Brc1cc(C)c(NC(=O)c2cc(Cl)ccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1458 kcal/mol

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

Topological Properties
Globularity: 0.0184031	Sterimol/B1: 2.13221	Sterimol/B2: 2.53687	Sterimol/B3: 3.28025
Sterimol/B4: 6.54725	Sterimol/L: 15.638

Surface and Volume Properties
Accessible surface: 501.989	Positive charged surface: 191.259	Negative charged surface: 310.729	Volume: 260.375
Hydrophobic surface: 472.513	Hydrophilic surface: 29.476

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.