MMsINC Database Search


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MMsINC code: MMs02193037

Type: Ionized
Formula: C₁₅H₁₉BrNO₄+

SMILES:

Brc1cc2c(oc(C(OCC[NH+](C)C)=O)c2C)cc1OC

InChI:

InChI=1/C15H18BrNO4/c1-9-10-7-11(16)13(19-4)8-12(10)21-14(9)15(18)20-6-5-17(2)3/h7-8H,5-6H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1576 kcal/mol

Physical Properties
Molecular Weight: 357.224 g/mol	logS: -4.5396	SlogP: 1.81362	Reactive groups: 0

Topological Properties
Globularity: 0.0544395	Sterimol/B1: 1.98665	Sterimol/B2: 3.44918	Sterimol/B3: 3.57945
Sterimol/B4: 9.543	Sterimol/L: 15.5109

Surface and Volume Properties
Accessible surface: 581.1	Positive charged surface: 409.597	Negative charged surface: 166.689	Volume: 305.625
Hydrophobic surface: 491.297	Hydrophilic surface: 89.803

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs02193036
NANOSIN-ZINC00753767