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MMsINC code: MMs01833589

Type: Ionized
Formula: C₁₃H₁₅BrNO₄-

SMILES:

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

InChI:

InChI=1/C13H16BrNO4/c14-9-5-6-11(16)10(8-9)13(19)15-7-3-1-2-4-12(17)18/h5-6,8,16H,1-4,7H2,(H,15,19)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1569 kcal/mol

Physical Properties
Molecular Weight: 329.17 g/mol	logS: -3.00297	SlogP: 1.1948	Reactive groups: 0

Topological Properties
Globularity: 0.0130617	Sterimol/B1: 2.41025	Sterimol/B2: 2.45273	Sterimol/B3: 4.82178
Sterimol/B4: 5.14616	Sterimol/L: 17.8915

Surface and Volume Properties
Accessible surface: 536.185	Positive charged surface: 269.085	Negative charged surface: 267.1	Volume: 266.625
Hydrophobic surface: 366.826	Hydrophilic surface: 169.359

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

MMs01833588
IBS-ZINC02328034