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MMsINC code: MMs01114250

Type: Neutral
Formula: C₁₆H₁₃BrN₂O₅

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)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5709 kcal/mol

Physical Properties
Molecular Weight: 393.193 g/mol	logS: -4.88065	SlogP: 2.0138	Reactive groups: 0

Topological Properties
Globularity: 0.0538976	Sterimol/B1: 2.11673	Sterimol/B2: 2.42376	Sterimol/B3: 5.52526
Sterimol/B4: 9.22622	Sterimol/L: 16.6133

Surface and Volume Properties
Accessible surface: 590.813	Positive charged surface: 269.139	Negative charged surface: 321.673	Volume: 311.625
Hydrophobic surface: 416.076	Hydrophilic surface: 174.737

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01114251
CHEMSTAR-ZINC04520394