MMsINC Database Search


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MMsINC code: MMs00845156

Type: Ionized
Formula: C₁₁H₁₁BrNO₄-

SMILES:

Brc1cc(OCC(=O)NC(C(=O)[O-])C)ccc1

InChI:

InChI=1/C11H12BrNO4/c1-7(11(15)16)13-10(14)6-17-9-4-2-3-8(12)5-9/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9049 kcal/mol

Physical Properties
Molecular Weight: 301.116 g/mol	logS: -3.28172	SlogP: 0.0825	Reactive groups: 0

Topological Properties
Globularity: 0.0288289	Sterimol/B1: 2.38922	Sterimol/B2: 3.05378	Sterimol/B3: 3.61121
Sterimol/B4: 6.0411	Sterimol/L: 15.3542

Surface and Volume Properties
Accessible surface: 486.664	Positive charged surface: 215.665	Negative charged surface: 270.999	Volume: 235.375
Hydrophobic surface: 333.507	Hydrophilic surface: 153.157

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00845155
CHEMDIV-ZINC00240008