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MMsINC code: MMs02956795

Type: Neutral
Formula: C₁₇H₁₄BrNO₄

SMILES:

Brc1ccc(cc1)C(=O)N\C(=C\c1ccc(OC)cc1)\C(O)=O

InChI:

InChI=1/C17H14BrNO4/c1-23-14-8-2-11(3-9-14)10-15(17(21)22)19-16(20)12-4-6-13(18)7-5-12/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)=109.985 kcal/mol

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

Topological Properties
Globularity: 0.0229968	Sterimol/B1: 2.50926	Sterimol/B2: 2.84416	Sterimol/B3: 4.17677
Sterimol/B4: 5.41147	Sterimol/L: 19.7495

Surface and Volume Properties
Accessible surface: 578.207	Positive charged surface: 289.308	Negative charged surface: 288.898	Volume: 306
Hydrophobic surface: 465.141	Hydrophilic surface: 113.066

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

MMs02956796
PUBCHEM-ZINC02903887