MMsINC Database Search


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MMsINC code: MMs00136392

Type: Ionized
Formula: C₁₆H₁₇FNO₂-

SMILES:

Fc1ccc(cc1)-c1n(CCC)c(cc1)CCC(=O)[O-]

InChI:

InChI=1/C16H18FNO2/c1-2-11-18-14(8-10-16(19)20)7-9-15(18)12-3-5-13(17)6-4-12/h3-7,9H,2,8,10-11H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8239 kcal/mol

Physical Properties
Molecular Weight: 274.315 g/mol	logS: -3.26741	SlogP: 2.65307	Reactive groups: 0

Topological Properties
Globularity: 0.119951	Sterimol/B1: 2.1875	Sterimol/B2: 3.17899	Sterimol/B3: 3.89506
Sterimol/B4: 8.17299	Sterimol/L: 15.1662

Surface and Volume Properties
Accessible surface: 515.274	Positive charged surface: 288.618	Negative charged surface: 226.656	Volume: 270.125
Hydrophobic surface: 393.22	Hydrophilic surface: 122.054

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00136391
ASINEX-ZINC00470213