MMsINC Database Search


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MMsINC code: MMs01247646

Type: Neutral
Formula: C₂₁H₁₅BrClNO₂

SMILES:

Brc1cc(C(=O)c2ccccc2Cl)c(NC(=O)c2cc(ccc2)C)cc1

InChI:

InChI=1/C21H15BrClNO2/c1-13-5-4-6-14(11-13)21(26)24-19-10-9-15(22)12-17(19)20(25)16-7-2-3-8-18(16)23/h2-12H,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.1 kcal/mol

Physical Properties
Molecular Weight: 428.713 g/mol	logS: -7.72628	SlogP: 5.89422	Reactive groups: 0

Topological Properties
Globularity: 0.140211	Sterimol/B1: 3.76016	Sterimol/B2: 5.10716	Sterimol/B3: 5.27699
Sterimol/B4: 7.19944	Sterimol/L: 15.7156

Surface and Volume Properties
Accessible surface: 622.187	Positive charged surface: 256.011	Negative charged surface: 366.176	Volume: 353.5
Hydrophobic surface: 575.73	Hydrophilic surface: 46.457

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.