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MMsINC code: MMs00793968

Type: Neutral
Formula: C₁₉H₁₄BrNO₄

SMILES:

Brc1cc(C(O)=O)c(NC(=O)COc2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C19H14BrNO4/c20-13-8-9-16(15(10-13)19(23)24)21-18(22)11-25-17-7-3-5-12-4-1-2-6-14(12)17/h1-10H,11H2,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9663 kcal/mol

Physical Properties
Molecular Weight: 400.228 g/mol	logS: -6.36936	SlogP: 4.318	Reactive groups: 0

Topological Properties
Globularity: 0.0139079	Sterimol/B1: 2.33192	Sterimol/B2: 3.14197	Sterimol/B3: 3.1539
Sterimol/B4: 6.74211	Sterimol/L: 18.1051

Surface and Volume Properties
Accessible surface: 608.062	Positive charged surface: 283.439	Negative charged surface: 313.552	Volume: 323
Hydrophobic surface: 485.616	Hydrophilic surface: 122.446

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00793969
CHEMBRIDGE-ZINC04825719