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MMsINC code: MMs02302683

Type: Ionized
Formula: C₁₀H₈BrNO₄-2

SMILES:

Brc1cc(C(=O)[O-])c(NC(C(=O)[O-])C)cc1

InChI:

InChI=1/C10H10BrNO4/c1-5(9(13)14)12-8-3-2-6(11)4-7(8)10(15)16/h2-5,12H,1H3,(H,13,14)(H,15,16)/p-2/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.67 kcal/mol

Physical Properties
Molecular Weight: 286.081 g/mol	logS: -3.08508	SlogP: -0.6371	Reactive groups: 0

Topological Properties
Globularity: 0.0992718	Sterimol/B1: 2.2218	Sterimol/B2: 3.44643	Sterimol/B3: 5.04695
Sterimol/B4: 5.8902	Sterimol/L: 12.8752

Surface and Volume Properties
Accessible surface: 430.776	Positive charged surface: 148.121	Negative charged surface: 282.655	Volume: 210
Hydrophobic surface: 245.336	Hydrophilic surface: 185.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs02302682
NCID-ZINC01666479