MMsINC Database Search


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MMsINC code: MMs03577644

Type: Ionized
Formula: C₁₇H₁₉BrNO₄+

SMILES:

Brc1ccccc1OCC(=O)c1ccc(O)c(C[NH+](C)C)c1O

InChI:

InChI=1/C17H18BrNO4/c1-19(2)9-12-14(20)8-7-11(17(12)22)15(21)10-23-16-6-4-3-5-13(16)18/h3-8,20,22H,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6323 kcal/mol

Physical Properties
Molecular Weight: 381.246 g/mol	logS: -3.74806	SlogP: 2.0329	Reactive groups: 0

Topological Properties
Globularity: 0.026164	Sterimol/B1: 1.97216	Sterimol/B2: 4.78916	Sterimol/B3: 5.04334
Sterimol/B4: 5.11103	Sterimol/L: 18.6665

Surface and Volume Properties
Accessible surface: 597.317	Positive charged surface: 371.147	Negative charged surface: 226.17	Volume: 321.875
Hydrophobic surface: 461.242	Hydrophilic surface: 136.075

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs03577643
PUBCHEM-ZINC06169232