MMsINC Database Search


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

MMsINC code: MMs01369835

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2899 kcal/mol

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

Topological Properties
Globularity: 0.043958	Sterimol/B1: 2.15487	Sterimol/B2: 3.43223	Sterimol/B3: 4.28701
Sterimol/B4: 7.80297	Sterimol/L: 17.5531

Surface and Volume Properties
Accessible surface: 594.275	Positive charged surface: 269.125	Negative charged surface: 325.15	Volume: 320.75
Hydrophobic surface: 478.154	Hydrophilic surface: 116.121

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:

MMs01369834
ENAMINE-ZINC03320298