MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00266973

Type: Neutral
Formula: C₁₃H₁₆BrNO₃

SMILES:

Brc1cc(ccc1)C(=O)NC(CCCC)C(O)=O

InChI:

InChI=1/C13H16BrNO3/c1-2-3-7-11(13(17)18)15-12(16)9-5-4-6-10(14)8-9/h4-6,8,11H,2-3,7H2,1H3,(H,15,16)(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0748 kcal/mol

Physical Properties
Molecular Weight: 314.179 g/mol	logS: -4.17666	SlogP: 2.8223	Reactive groups: 0

Topological Properties
Globularity: 0.104121	Sterimol/B1: 2.23184	Sterimol/B2: 2.83514	Sterimol/B3: 5.25064
Sterimol/B4: 8.53739	Sterimol/L: 13.3282

Surface and Volume Properties
Accessible surface: 524.068	Positive charged surface: 269.274	Negative charged surface: 254.794	Volume: 263.75
Hydrophobic surface: 383.613	Hydrophilic surface: 140.455

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00266974
ASINEX-ZINC02271163