MMsINC Database Search


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MMsINC code: MMs01469898

Type: Neutral
Formula: C₁₆H₁₃BrN₂O₄

SMILES:

Brc1cc(cnc1)C(OCC(=O)Nc1cc(ccc1)C(=O)C)=O

InChI:

InChI=1/C16H13BrN2O4/c1-10(20)11-3-2-4-14(6-11)19-15(21)9-23-16(22)12-5-13(17)8-18-7-12/h2-8H,9H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.615 kcal/mol

Physical Properties
Molecular Weight: 377.194 g/mol	logS: -3.90756	SlogP: 2.8422	Reactive groups: 0

Topological Properties
Globularity: 0.0152585	Sterimol/B1: 2.53612	Sterimol/B2: 2.60665	Sterimol/B3: 3.0098
Sterimol/B4: 7.15023	Sterimol/L: 18.7728

Surface and Volume Properties
Accessible surface: 591.985	Positive charged surface: 316.034	Negative charged surface: 275.951	Volume: 301.75
Hydrophobic surface: 450.523	Hydrophilic surface: 141.462

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.