MMsINC Database Search


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

MMsINC code: MMs02303860

Type: Neutral
Formula: C₉H₈BrNO₄

SMILES:

BrC(Cc1cc([N+](=O)[O-])ccc1)C(O)=O

InChI:

InChI=1/C9H8BrNO4/c10-8(9(12)13)5-6-2-1-3-7(4-6)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)=48.8105 kcal/mol

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

Topological Properties
Globularity: 0.0629984	Sterimol/B1: 2.5047	Sterimol/B2: 2.98914	Sterimol/B3: 3.47495
Sterimol/B4: 6.40391	Sterimol/L: 13.0383

Surface and Volume Properties
Accessible surface: 406.659	Positive charged surface: 150.062	Negative charged surface: 256.596	Volume: 196.5
Hydrophobic surface: 167.239	Hydrophilic surface: 239.42

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02303861
NCID-ZINC01667733