MMsINC Database Search


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MMsINC code: MMs00469532

Type: Ionized
Formula: C₁₈H₂₁FNO₂+

SMILES:

Fc1ccc(cc1)C(O)C([NH+]1CCOCC1)c1ccccc1

InChI:

InChI=1/C18H20FNO2/c19-16-8-6-15(7-9-16)18(21)17(14-4-2-1-3-5-14)20-10-12-22-13-11-20/h1-9,17-18,21H,10-13H2/p+1/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7696 kcal/mol

Physical Properties
Molecular Weight: 302.369 g/mol	logS: -3.38376	SlogP: 1.7065	Reactive groups: 0

Topological Properties
Globularity: 0.17948	Sterimol/B1: 2.47795	Sterimol/B2: 3.70251	Sterimol/B3: 3.78759
Sterimol/B4: 7.72162	Sterimol/L: 14.0111

Surface and Volume Properties
Accessible surface: 526.154	Positive charged surface: 362.492	Negative charged surface: 163.663	Volume: 301.5
Hydrophobic surface: 471.414	Hydrophilic surface: 54.74

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

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:

MMs00469531
AURORAFEINCHEMIE-ZINC04338797