MMsINC Database Search


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

MMsINC code: MMs00806958

Type: Neutral
Formula: C₁₇H₁₆BrNO₄

SMILES:

Brc1cc(C(=O)NCc2ccc(cc2)C(O)=O)c(OCC)cc1

InChI:

InChI=1/C17H16BrNO4/c1-2-23-15-8-7-13(18)9-14(15)16(20)19-10-11-3-5-12(6-4-11)17(21)22/h3-9H,2,10H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2398 kcal/mol

Physical Properties
Molecular Weight: 378.222 g/mol	logS: -4.73629	SlogP: 3.7424	Reactive groups: 0

Topological Properties
Globularity: 0.0442001	Sterimol/B1: 1.98472	Sterimol/B2: 3.48079	Sterimol/B3: 3.80963
Sterimol/B4: 9.28463	Sterimol/L: 17.8112

Surface and Volume Properties
Accessible surface: 605.419	Positive charged surface: 322.29	Negative charged surface: 283.129	Volume: 315
Hydrophobic surface: 446.044	Hydrophilic surface: 159.375

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00806959
CHEMBRIDGE-ZINC04869113