MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02303859

Type: Ionized
Formula: C₉H₇BrNO₄-

SMILES:

BrC(Cc1ccccc1[N+](=O)[O-])C(=O)[O-]

InChI:

InChI=1/C9H8BrNO4/c10-7(9(12)13)5-6-3-1-2-4-8(6)11(14)15/h1-4,7H,5H2,(H,12,13)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8252 kcal/mol

Physical Properties
Molecular Weight: 273.062 g/mol	logS: -3.55996	SlogP: 1.07057	Reactive groups: 0

Topological Properties
Globularity: 0.113358	Sterimol/B1: 2.53021	Sterimol/B2: 3.22209	Sterimol/B3: 3.95965
Sterimol/B4: 6.11308	Sterimol/L: 11.6753

Surface and Volume Properties
Accessible surface: 398.818	Positive charged surface: 119.58	Negative charged surface: 279.238	Volume: 197.25
Hydrophobic surface: 173.241	Hydrophilic surface: 225.577

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:

MMs02303858
NCID-ZINC01667732