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MMsINC code: MMs02963452

Type: Ionized
Formula: C₁₈H₂₁BrF₂NO₃+

SMILES:

Brc1cc(F)c(OCC(O)C[NH+](Cc2ccccc2)CCO)c(F)c1

InChI:

InChI=1/C18H20BrF2NO3/c19-14-8-16(20)18(17(21)9-14)25-12-15(24)11-22(6-7-23)10-13-4-2-1-3-5-13/h1-5,8-9,15,23-24H,6-7,10-12H2/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9024 kcal/mol

Physical Properties
Molecular Weight: 417.27 g/mol	logS: -4.35193	SlogP: 1.8108	Reactive groups: 0

Topological Properties
Globularity: 0.0763831	Sterimol/B1: 2.66845	Sterimol/B2: 3.58626	Sterimol/B3: 4.17986
Sterimol/B4: 6.52492	Sterimol/L: 19.4656

Surface and Volume Properties
Accessible surface: 626.739	Positive charged surface: 363.328	Negative charged surface: 263.411	Volume: 349.875
Hydrophobic surface: 553.17	Hydrophilic surface: 73.569

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

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Parent related molecule:

MMs02963451
PUBCHEM-ZINC02940369