MMsINC Database Search


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MMsINC code: MMs00013382

Type: Ionized
Formula: C₁₅H₁₉BrNO₅-

SMILES:

Brc1cc(CC(NC(OC(C)(C)C)=O)C(=O)[O-])c(OC)cc1

InChI:

InChI=1/C15H20BrNO5/c1-15(2,3)22-14(20)17-11(13(18)19)8-9-7-10(16)5-6-12(9)21-4/h5-7,11H,8H2,1-4H3,(H,17,20)(H,18,19)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0978 kcal/mol

Physical Properties
Molecular Weight: 373.223 g/mol	logS: -4.04799	SlogP: 1.64337	Reactive groups: 0

Topological Properties
Globularity: 0.339897	Sterimol/B1: 4.13045	Sterimol/B2: 5.4696	Sterimol/B3: 5.6974
Sterimol/B4: 6.67724	Sterimol/L: 12.2892

Surface and Volume Properties
Accessible surface: 550.419	Positive charged surface: 303.549	Negative charged surface: 246.87	Volume: 314.625
Hydrophobic surface: 391.593	Hydrophilic surface: 158.826

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00013381
ACROSORGANICS-ZINC02379427