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MMsINC code: MMs03218710

Type: Neutral
Formula: C₁₇H₁₄BrNO₄

SMILES:

Brc1ccccc1C(=O)N\C(=C\c1ccc(OC)cc1)\C(O)=O

InChI:

InChI=1/C17H14BrNO4/c1-23-12-8-6-11(7-9-12)10-15(17(21)22)19-16(20)13-4-2-3-5-14(13)18/h2-10H,1H3,(H,19,20)(H,21,22)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.261 kcal/mol

Physical Properties
Molecular Weight: 376.206 g/mol	logS: -5.00689	SlogP: 3.3132	Reactive groups: 0

Topological Properties
Globularity: 0.0234883	Sterimol/B1: 2.51095	Sterimol/B2: 4.1573	Sterimol/B3: 4.21802
Sterimol/B4: 5.41874	Sterimol/L: 18.2672

Surface and Volume Properties
Accessible surface: 570.407	Positive charged surface: 300.246	Negative charged surface: 270.161	Volume: 302.75
Hydrophobic surface: 473.029	Hydrophilic surface: 97.378

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

MMs03218711
PUBCHEM-ZINC05165816