MMsINC Database Search


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MMsINC code: MMs01084914

Type: Ionized
Formula: C₉H₅BrNO₆-

SMILES:

Brc1cc(C(=O)[O-])c(OC(=O)C)c([N+](=O)[O-])c1

InChI:

InChI=1/C9H6BrNO6/c1-4(12)17-8-6(9(13)14)2-5(10)3-7(8)11(15)16/h2-3H,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3946 kcal/mol

Physical Properties
Molecular Weight: 303.044 g/mol	logS: -3.84887	SlogP: 0.6461	Reactive groups: 0

Topological Properties
Globularity: 0.0627434	Sterimol/B1: 3.2267	Sterimol/B2: 3.26228	Sterimol/B3: 5.24635
Sterimol/B4: 5.35607	Sterimol/L: 12.4568

Surface and Volume Properties
Accessible surface: 423.494	Positive charged surface: 121.043	Negative charged surface: 302.45	Volume: 204.125
Hydrophobic surface: 240.787	Hydrophilic surface: 182.707

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01084913
CHEMSTAR-ZINC03159904