MMsINC Database Search


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MMsINC code: MMs00867164

Type: Neutral
Formula: C₁₅H₁₁BrClNO₂

SMILES:

Brc1cc(C(=O)c2ccccc2Cl)c(NC(=O)C)cc1

InChI:

InChI=1/C15H11BrClNO2/c1-9(19)18-14-7-6-10(16)8-12(14)15(20)11-4-2-3-5-13(11)17/h2-8H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8008 kcal/mol

Physical Properties
Molecular Weight: 352.615 g/mol	logS: -5.49182	SlogP: 4.2919	Reactive groups: 0

Topological Properties
Globularity: 0.207003	Sterimol/B1: 2.30997	Sterimol/B2: 4.26519	Sterimol/B3: 4.67022
Sterimol/B4: 9.48198	Sterimol/L: 12.6322

Surface and Volume Properties
Accessible surface: 516.861	Positive charged surface: 203.085	Negative charged surface: 313.776	Volume: 276.75
Hydrophobic surface: 459.338	Hydrophilic surface: 57.523

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.