MMsINC Database Search


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MMsINC code: MMs00002840

Type: Ionized
Formula: C₈H₅BrNO₄-

SMILES:

BrCc1ccc(cc1[N+](=O)[O-])C(=O)[O-]

InChI:

InChI=1/C8H6BrNO4/c9-4-6-2-1-5(8(11)12)3-7(6)10(13)14/h1-3H,4H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.549 kcal/mol

Physical Properties
Molecular Weight: 259.035 g/mol	logS: -3.47205	SlogP: 1.1196	Reactive groups: 1

Topological Properties
Globularity: 0.0583031	Sterimol/B1: 2.69475	Sterimol/B2: 2.7374	Sterimol/B3: 3.78953
Sterimol/B4: 5.9509	Sterimol/L: 11.1853

Surface and Volume Properties
Accessible surface: 376.96	Positive charged surface: 109.409	Negative charged surface: 267.551	Volume: 178.75
Hydrophobic surface: 124.618	Hydrophilic surface: 252.342

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00002839
ACROSORGANICS-ZINC00032329