MMsINC Database Search


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MMsINC code: MMs01284844

Type: Neutral
Formula: C₂₂H₂₀FNO₃

SMILES:

Fc1ccc(cc1)C(=O)c1ccc(OCC(=O)c2cc(n(C)c2C)C)cc1

InChI:

InChI=1/C22H20FNO3/c1-14-12-20(15(2)24(14)3)21(25)13-27-19-10-6-17(7-11-19)22(26)16-4-8-18(23)9-5-16/h4-12H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.689 kcal/mol

Physical Properties
Molecular Weight: 365.404 g/mol	logS: -4.86631	SlogP: 4.63294	Reactive groups: 0

Topological Properties
Globularity: 0.0156395	Sterimol/B1: 2.15914	Sterimol/B2: 2.62742	Sterimol/B3: 3.38295
Sterimol/B4: 6.9301	Sterimol/L: 20.3473

Surface and Volume Properties
Accessible surface: 641.507	Positive charged surface: 365.023	Negative charged surface: 276.484	Volume: 350.375
Hydrophobic surface: 558.007	Hydrophilic surface: 83.5

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.