MMsINC Database Search


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MMsINC code: MMs01443294

Type: Neutral
Formula: C₂₀H₂₀FNO₅

SMILES:

Fc1ccccc1NC(=O)COC(=O)c1ccc(OCC2OCCC2)cc1

InChI:

InChI=1/C20H20FNO5/c21-17-5-1-2-6-18(17)22-19(23)13-27-20(24)14-7-9-15(10-8-14)26-12-16-4-3-11-25-16/h1-2,5-10,16H,3-4,11-13H2,(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.496 kcal/mol

Physical Properties
Molecular Weight: 373.38 g/mol	logS: -4.80342	SlogP: 3.179	Reactive groups: 0

Topological Properties
Globularity: 0.0158529	Sterimol/B1: 2.37335	Sterimol/B2: 2.37863	Sterimol/B3: 4.17304
Sterimol/B4: 8.2651	Sterimol/L: 21.2892

Surface and Volume Properties
Accessible surface: 664.277	Positive charged surface: 419.559	Negative charged surface: 244.718	Volume: 342.625
Hydrophobic surface: 563.662	Hydrophilic surface: 100.615

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.