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MMsINC code: MMs01114251

Type: Ionized
Formula: C₁₆H₁₂BrN₂O₅-

SMILES:

Brc1cc(ccc1)C(=O)N\C(=C\c1occc1)\C(=O)NCC(=O)[O-]

InChI:

InChI=1/C16H13BrN2O5/c17-11-4-1-3-10(7-11)15(22)19-13(8-12-5-2-6-24-12)16(23)18-9-14(20)21/h1-8H,9H2,(H,18,23)(H,19,22)(H,20,21)/p-1/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1916 kcal/mol

Physical Properties
Molecular Weight: 392.185 g/mol	logS: -5.1411	SlogP: 0.6791	Reactive groups: 0

Topological Properties
Globularity: 0.0617254	Sterimol/B1: 2.34358	Sterimol/B2: 3.01278	Sterimol/B3: 4.62299
Sterimol/B4: 9.85325	Sterimol/L: 15.6721

Surface and Volume Properties
Accessible surface: 589.826	Positive charged surface: 249.531	Negative charged surface: 340.295	Volume: 308.75
Hydrophobic surface: 424.464	Hydrophilic surface: 165.362

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01114250
CHEMSTAR-ZINC04520394