MMsINC Database Search


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

MMsINC code: MMs01369837

Type: Ionized
Formula: C₁₈H₁₅BrNO₄-

SMILES:

Brc1ccc(OCC(=O)N2Cc3c(CC2C(=O)[O-])cccc3)cc1

InChI:

InChI=1/C18H16BrNO4/c19-14-5-7-15(8-6-14)24-11-17(21)20-10-13-4-2-1-3-12(13)9-16(20)18(22)23/h1-8,16H,9-11H2,(H,22,23)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2898 kcal/mol

Physical Properties
Molecular Weight: 389.225 g/mol	logS: -4.80029	SlogP: 1.79767	Reactive groups: 0

Topological Properties
Globularity: 0.0437866	Sterimol/B1: 2.15409	Sterimol/B2: 3.43262	Sterimol/B3: 4.28026
Sterimol/B4: 7.80012	Sterimol/L: 17.5589

Surface and Volume Properties
Accessible surface: 593.451	Positive charged surface: 270.141	Negative charged surface: 323.31	Volume: 320.625
Hydrophobic surface: 480.032	Hydrophilic surface: 113.419

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01369836
ENAMINE-ZINC03320299