MMsINC Database Search


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MMsINC code: MMs00793706

Type: Ionized
Formula: C₁₀H₉BrNO₃-

SMILES:

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

InChI:

InChI=1/C10H10BrNO3/c1-2-9(13)12-8-4-3-6(11)5-7(8)10(14)15/h3-5H,2H2,1H3,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.5843 kcal/mol

Physical Properties
Molecular Weight: 271.09 g/mol	logS: -3.11634	SlogP: 1.1611	Reactive groups: 0

Topological Properties
Globularity: 0.0152406	Sterimol/B1: 2.37075	Sterimol/B2: 2.37276	Sterimol/B3: 3.89777
Sterimol/B4: 5.47672	Sterimol/L: 14.1013

Surface and Volume Properties
Accessible surface: 429.41	Positive charged surface: 185.458	Negative charged surface: 243.952	Volume: 206.75
Hydrophobic surface: 296.854	Hydrophilic surface: 132.556

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00793705
CHEMBRIDGE-ZINC04823084