MMsINC Database Search


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

MMsINC code: MMs01552442

Type: Neutral
Formula: C₁₇H₁₅BrFNO₄

SMILES:

Brc1cc(C(OCC(=O)NCCc2ccc(F)cc2)=O)c(O)cc1

InChI:

InChI=1/C17H15BrFNO4/c18-12-3-6-15(21)14(9-12)17(23)24-10-16(22)20-8-7-11-1-4-13(19)5-2-11/h1-6,9,21H,7-8,10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4306 kcal/mol

Physical Properties
Molecular Weight: 396.212 g/mol	logS: -4.79197	SlogP: 2.80947	Reactive groups: 0

Topological Properties
Globularity: 0.0286742	Sterimol/B1: 2.47225	Sterimol/B2: 3.82011	Sterimol/B3: 4.82688
Sterimol/B4: 6.19979	Sterimol/L: 19.5811

Surface and Volume Properties
Accessible surface: 619.893	Positive charged surface: 314.062	Negative charged surface: 305.831	Volume: 319.625
Hydrophobic surface: 491.798	Hydrophilic surface: 128.095

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.