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MMsINC code: MMs02976798

Type: Neutral
Formula: C₁₇H₁₄BrNO₃

SMILES:

Brc1ccc(cc1)C(=O)CC(Nc1ccc(cc1)C(O)=O)=C

InChI:

InChI=1/C17H14BrNO3/c1-11(10-16(20)12-2-6-14(18)7-3-12)19-15-8-4-13(5-9-15)17(21)22/h2-9,19H,1,10H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2387 kcal/mol

Physical Properties
Molecular Weight: 360.207 g/mol	logS: -4.78408	SlogP: 4.3459	Reactive groups: 1

Topological Properties
Globularity: 0.115284	Sterimol/B1: 2.19946	Sterimol/B2: 2.30396	Sterimol/B3: 5.10889
Sterimol/B4: 8.59835	Sterimol/L: 16.0358

Surface and Volume Properties
Accessible surface: 569.212	Positive charged surface: 261.721	Negative charged surface: 307.49	Volume: 303.375
Hydrophobic surface: 397.307	Hydrophilic surface: 171.905

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

MMs02976799
PUBCHEM-ZINC02993795