MMsINC Database Search


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MMsINC code: MMs01335613

Type: Neutral
Formula: C₁₅H₁₂BrNO₄

SMILES:

Brc1ccc(NC(=O)COc2ccccc2C(O)=O)cc1

InChI:

InChI=1/C15H12BrNO4/c16-10-5-7-11(8-6-10)17-14(18)9-21-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7228 kcal/mol

Physical Properties
Molecular Weight: 350.168 g/mol	logS: -4.49148	SlogP: 3.1648	Reactive groups: 0

Topological Properties
Globularity: 0.0137338	Sterimol/B1: 2.68826	Sterimol/B2: 2.69075	Sterimol/B3: 3.47378
Sterimol/B4: 6.31625	Sterimol/L: 17.6384

Surface and Volume Properties
Accessible surface: 550.178	Positive charged surface: 270.927	Negative charged surface: 279.25	Volume: 276.75
Hydrophobic surface: 414.812	Hydrophilic surface: 135.366

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

MMs01335614
ENAMINE-ZINC03259196