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MMsINC code: MMs00793747

Type: Ionized
Formula: C₁₅H₁₁BrNO₃-

SMILES:

Brc1ccc(cc1)CC(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H12BrNO3/c16-11-7-5-10(6-8-11)9-14(18)17-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6623 kcal/mol

Physical Properties
Molecular Weight: 333.161 g/mol	logS: -4.73658	SlogP: 1.99377	Reactive groups: 0

Topological Properties
Globularity: 0.0605148	Sterimol/B1: 3.38022	Sterimol/B2: 3.64229	Sterimol/B3: 3.64409
Sterimol/B4: 5.99511	Sterimol/L: 16.588

Surface and Volume Properties
Accessible surface: 519.435	Positive charged surface: 217.927	Negative charged surface: 301.508	Volume: 266.375
Hydrophobic surface: 412.309	Hydrophilic surface: 107.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00793746
CHEMBRIDGE-ZINC04823864