MMsINC Database Search


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MMsINC code: MMs01367922

Type: Neutral
Formula: C₁₉H₁₅BrN₂O₄

SMILES:

Brc1cc(ccc1NC(=O)COC(=O)C1=CC(=O)Nc2c1cccc2)C

InChI:

InChI=1/C19H15BrN2O4/c1-11-6-7-16(14(20)8-11)22-18(24)10-26-19(25)13-9-17(23)21-15-5-3-2-4-12(13)15/h2-9H,10H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0283 kcal/mol

Physical Properties
Molecular Weight: 415.243 g/mol	logS: -6.19369	SlogP: 3.27492	Reactive groups: 0

Topological Properties
Globularity: 0.0125477	Sterimol/B1: 2.54764	Sterimol/B2: 3.60956	Sterimol/B3: 4.031
Sterimol/B4: 6.85244	Sterimol/L: 18.0626

Surface and Volume Properties
Accessible surface: 620.707	Positive charged surface: 305.083	Negative charged surface: 315.624	Volume: 335.375
Hydrophobic surface: 482.157	Hydrophilic surface: 138.55

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.