MMsINC Database Search


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

MMsINC code: MMs03068414

Type: Ionized
Formula: C₁₈H₁₅BrNO₃-

SMILES:

Brc1cc(ccc1)-c1[nH]c2c(cc(OCC)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C18H16BrNO3/c1-2-23-13-6-7-16-14(9-13)15(10-17(21)22)18(20-16)11-4-3-5-12(19)8-11/h3-9,20H,2,10H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6921 kcal/mol

Physical Properties
Molecular Weight: 373.226 g/mol	logS: -5.82926	SlogP: 3.28847	Reactive groups: 0

Topological Properties
Globularity: 0.035374	Sterimol/B1: 3.1572	Sterimol/B2: 3.55423	Sterimol/B3: 5.05738
Sterimol/B4: 5.23572	Sterimol/L: 17.4959

Surface and Volume Properties
Accessible surface: 584.229	Positive charged surface: 280.583	Negative charged surface: 298.65	Volume: 313.375
Hydrophobic surface: 461.601	Hydrophilic surface: 122.628

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03068413
PUBCHEM-ZINC03746361