MMsINC Database Search


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MMsINC code: MMs02339359

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.769 kcal/mol

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

Topological Properties
Globularity: 0.0605749	Sterimol/B1: 2.55399	Sterimol/B2: 2.9231	Sterimol/B3: 4.51477
Sterimol/B4: 6.25206	Sterimol/L: 13.0198

Surface and Volume Properties
Accessible surface: 403.871	Positive charged surface: 124.771	Negative charged surface: 279.1	Volume: 196.875
Hydrophobic surface: 157.138	Hydrophilic surface: 246.733

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:

MMs02339358
NCID-ZINC01712636