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MMsINC code: MMs00559091

Type: Neutral
Formula: C₁₇H₁₆BrNO₄

SMILES:

Brc1ccccc1C(=O)NC(CC(O)=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H16BrNO4/c1-23-12-8-6-11(7-9-12)15(10-16(20)21)19-17(22)13-4-2-3-5-14(13)18/h2-9,15H,10H2,1H3,(H,19,22)(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7118 kcal/mol

Physical Properties
Molecular Weight: 378.222 g/mol	logS: -4.31744	SlogP: 3.499	Reactive groups: 0

Topological Properties
Globularity: 0.0745127	Sterimol/B1: 2.19433	Sterimol/B2: 3.49967	Sterimol/B3: 3.76809
Sterimol/B4: 8.80323	Sterimol/L: 15.7412

Surface and Volume Properties
Accessible surface: 575.012	Positive charged surface: 311.762	Negative charged surface: 263.25	Volume: 311.5
Hydrophobic surface: 463.598	Hydrophilic surface: 111.414

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00559092
CHEMBLOCK-ZINC04580560