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MMsINC code: MMs03307334

Type: Neutral
Formula: C₁₇H₁₄BrNO₃

SMILES:

Brc1cc(C(O)=O)c(NC(=O)\C=C(/C)\c2ccccc2)cc1

InChI:

InChI=1/C17H14BrNO3/c1-11(12-5-3-2-4-6-12)9-16(20)19-15-8-7-13(18)10-14(15)17(21)22/h2-10H,1H3,(H,19,20)(H,21,22)/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5625 kcal/mol

Physical Properties
Molecular Weight: 360.207 g/mol	logS: -5.25088	SlogP: 4.1893	Reactive groups: 0

Topological Properties
Globularity: 0.0756837	Sterimol/B1: 2.25099	Sterimol/B2: 2.9457	Sterimol/B3: 4.25653
Sterimol/B4: 8.22445	Sterimol/L: 13.5535

Surface and Volume Properties
Accessible surface: 562.43	Positive charged surface: 280.221	Negative charged surface: 282.209	Volume: 296.375
Hydrophobic surface: 458.971	Hydrophilic surface: 103.459

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03307335
PUBCHEM-ZINC05561271