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MMsINC code: MMs03068130

Type: Ionized
Formula: C₂₀H₁₉FNO₂-

SMILES:

Fc1ccc(cc1)-c1[nH]c2c(cc(cc2)CCCC)c1CC(=O)[O-]

InChI:

InChI=1/C20H20FNO2/c1-2-3-4-13-5-10-18-16(11-13)17(12-19(23)24)20(22-18)14-6-8-15(21)9-7-14/h5-11,22H,2-4,12H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6831 kcal/mol

Physical Properties
Molecular Weight: 324.375 g/mol	logS: -6.67584	SlogP: 3.60894	Reactive groups: 0

Topological Properties
Globularity: 0.0458308	Sterimol/B1: 2.3866	Sterimol/B2: 4.06071	Sterimol/B3: 4.65711
Sterimol/B4: 5.97544	Sterimol/L: 18.4273

Surface and Volume Properties
Accessible surface: 581.473	Positive charged surface: 325.085	Negative charged surface: 251.994	Volume: 318.125
Hydrophobic surface: 468.558	Hydrophilic surface: 112.915

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

MMs03068129
PUBCHEM-ZINC03745981