MMsINC Database Search


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MMsINC code: MMs00728332

Type: Ionized
Formula: C₁₀H₇BrNO₄-

SMILES:

Brc1cc(C(=O)C(=O)[O-])c(NC(=O)C)cc1

InChI:

InChI=1/C10H8BrNO4/c1-5(13)12-8-3-2-6(11)4-7(8)9(14)10(15)16/h2-4H,1H3,(H,12,13)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1279 kcal/mol

Physical Properties
Molecular Weight: 285.073 g/mol	logS: -3.24592	SlogP: 0.3401	Reactive groups: 0

Topological Properties
Globularity: 0.0225161	Sterimol/B1: 2.58583	Sterimol/B2: 2.80642	Sterimol/B3: 5.23162
Sterimol/B4: 5.36073	Sterimol/L: 12.678

Surface and Volume Properties
Accessible surface: 430.031	Positive charged surface: 156.095	Negative charged surface: 273.936	Volume: 208.5
Hydrophobic surface: 269.426	Hydrophilic surface: 160.605

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00728331
CHEMBRIDGE-ZINC02860925