MMsINC Database Search


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MMsINC code: MMs02520231

Type: Ionized
Formula: C₁₁H₁₁BrNO₄-

SMILES:

Brc1ccc(OCC(=O)NC(C(=O)[O-])C)cc1

InChI:

InChI=1/C11H12BrNO4/c1-7(11(15)16)13-10(14)6-17-9-4-2-8(12)3-5-9/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5091 kcal/mol

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

Topological Properties
Globularity: 0.0275757	Sterimol/B1: 2.40405	Sterimol/B2: 3.01114	Sterimol/B3: 3.60595
Sterimol/B4: 4.95377	Sterimol/L: 16.7412

Surface and Volume Properties
Accessible surface: 485.042	Positive charged surface: 215.455	Negative charged surface: 269.587	Volume: 233.625
Hydrophobic surface: 332.978	Hydrophilic surface: 152.064

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:

MMs02520230
NIH-ZINC00114207