MMsINC Database Search


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

MMsINC code: MMs02993984

Type: Neutral
Formula: C₁₆H₁₇BrN₂O₄

SMILES:

Brc1cc(C(=O)NNC=C2C(=O)CC(CC2=O)(C)C)c(O)cc1

InChI:

InChI=1/C16H17BrN2O4/c1-16(2)6-13(21)11(14(22)7-16)8-18-19-15(23)10-5-9(17)3-4-12(10)20/h3-5,8,18,20H,6-7H2,1-2H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2397 kcal/mol

Physical Properties
Molecular Weight: 381.226 g/mol	logS: -4.04649	SlogP: 2.2312	Reactive groups: 1

Topological Properties
Globularity: 0.0301009	Sterimol/B1: 2.03628	Sterimol/B2: 4.19786	Sterimol/B3: 4.82421
Sterimol/B4: 5.53666	Sterimol/L: 17.5477

Surface and Volume Properties
Accessible surface: 581.5	Positive charged surface: 277.657	Negative charged surface: 303.842	Volume: 311.75
Hydrophobic surface: 388.873	Hydrophilic surface: 192.627

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: no related molecules available.