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MMsINC code: MMs02616411

Type: Ionized
Formula: C₁₅H₁₉BrNO₄-

SMILES:

Brc1ccc(cc1)CC(NC(OC(C)(C)C)=O)CC(=O)[O-]

InChI:

InChI=1/C15H20BrNO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0092 kcal/mol

Physical Properties
Molecular Weight: 357.224 g/mol	logS: -3.87953	SlogP: 2.02487	Reactive groups: 0

Topological Properties
Globularity: 0.200742	Sterimol/B1: 2.27697	Sterimol/B2: 5.13016	Sterimol/B3: 5.35445
Sterimol/B4: 8.54465	Sterimol/L: 11.6286

Surface and Volume Properties
Accessible surface: 545.803	Positive charged surface: 282.83	Negative charged surface: 262.973	Volume: 306
Hydrophobic surface: 385.749	Hydrophilic surface: 160.054

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

MMs02616410
PEPTECH-ZINC02385940