MMsINC Database Search


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MMsINC code: MMs00802378

Type: Ionized
Formula: C₁₂H₁₃BrNO₃-

SMILES:

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

InChI:

InChI=1/C12H14BrNO3/c1-12(2,3)11(17)14-9-5-4-7(13)6-8(9)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4 kcal/mol

Physical Properties
Molecular Weight: 299.144 g/mol	logS: -3.51988	SlogP: 1.7972	Reactive groups: 0

Topological Properties
Globularity: 0.081521	Sterimol/B1: 2.99008	Sterimol/B2: 3.65069	Sterimol/B3: 3.65166
Sterimol/B4: 6.30023	Sterimol/L: 14.2342

Surface and Volume Properties
Accessible surface: 463.899	Positive charged surface: 209.202	Negative charged surface: 254.697	Volume: 242.125
Hydrophobic surface: 325.877	Hydrophilic surface: 138.022

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:

MMs00802377
CHEMBRIDGE-ZINC04845948