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MMsINC code: MMs02303862

Type: Neutral
Formula: C₉H₈BrNO₄

SMILES:

BrC(Cc1ccc([N+](=O)[O-])cc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4676 kcal/mol

Physical Properties
Molecular Weight: 274.07 g/mol	logS: -3.29951	SlogP: 2.40527	Reactive groups: 0

Topological Properties
Globularity: 0.0589645	Sterimol/B1: 2.50182	Sterimol/B2: 2.50512	Sterimol/B3: 4.04772
Sterimol/B4: 5.10831	Sterimol/L: 13.3839

Surface and Volume Properties
Accessible surface: 408.501	Positive charged surface: 151.318	Negative charged surface: 257.182	Volume: 196.75
Hydrophobic surface: 164.747	Hydrophilic surface: 243.754

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02303863
NCID-ZINC01667734