MMsINC Database Search


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MMsINC code: MMs00013335

Type: Ionized
Formula: C₁₄H₁₇BrNO₄-

SMILES:

Brc1cc(ccc1)CC(NC(OC(C)(C)C)=O)C(=O)[O-]

InChI:

InChI=1/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8691 kcal/mol

Physical Properties
Molecular Weight: 343.197 g/mol	logS: -3.99761	SlogP: 1.63477	Reactive groups: 0

Topological Properties
Globularity: 0.190687	Sterimol/B1: 3.0783	Sterimol/B2: 5.27472	Sterimol/B3: 5.74314
Sterimol/B4: 5.80288	Sterimol/L: 12.1068

Surface and Volume Properties
Accessible surface: 526.566	Positive charged surface: 268.972	Negative charged surface: 257.594	Volume: 288
Hydrophobic surface: 365.537	Hydrophilic surface: 161.029

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:

MMs00013334
ACROSORGANICS-ZINC02244130