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MMsINC code: MMs02361681

Type: Ionized
Formula: C₁₀H₉BrNO₄-

SMILES:

BrC(C(=O)Nc1cc(O)c(cc1)C(=O)[O-])C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5045 kcal/mol

Physical Properties
Molecular Weight: 287.089 g/mol	logS: -2.87561	SlogP: 0.8975	Reactive groups: 0

Topological Properties
Globularity: 0.0198791	Sterimol/B1: 2.43123	Sterimol/B2: 3.52197	Sterimol/B3: 4.13132
Sterimol/B4: 4.17168	Sterimol/L: 14.1325

Surface and Volume Properties
Accessible surface: 433.077	Positive charged surface: 178.27	Negative charged surface: 254.807	Volume: 211.625
Hydrophobic surface: 183.631	Hydrophilic surface: 249.446

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02361680
NCID-ZINC01749348