MMsINC Database Search


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MMsINC code: MMs02881230

Type: Ionized
Formula: C₉H₇BrNO₄-

SMILES:

BrC(CC(=O)[O-])c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C9H8BrNO4/c10-8(5-9(12)13)6-2-1-3-7(4-6)11(14)15/h1-4,8H,5H2,(H,12,13)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7691 kcal/mol

Physical Properties
Molecular Weight: 273.062 g/mol	logS: -3.38041	SlogP: 1.2663	Reactive groups: 1

Topological Properties
Globularity: 0.0606276	Sterimol/B1: 2.55361	Sterimol/B2: 2.92316	Sterimol/B3: 4.51587
Sterimol/B4: 6.2534	Sterimol/L: 13.0201

Surface and Volume Properties
Accessible surface: 404.627	Positive charged surface: 126.001	Negative charged surface: 278.626	Volume: 196.625
Hydrophobic surface: 157.592	Hydrophilic surface: 247.035

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02881229
PUBCHEM-ZINC02173770