MMsINC Database Search


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MMsINC code: MMs01468552

Type: Neutral
Formula: C₂₀H₂₁FN₂O₅

SMILES:

Fc1ccc(NC(=O)CNC(=O)COC(=O)c2ccc(OC(C)C)cc2)cc1

InChI:

InChI=1/C20H21FN2O5/c1-13(2)28-17-9-3-14(4-10-17)20(26)27-12-19(25)22-11-18(24)23-16-7-5-15(21)6-8-16/h3-10,13H,11-12H2,1-2H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.783 kcal/mol

Physical Properties
Molecular Weight: 388.395 g/mol	logS: -4.93539	SlogP: 2.5246	Reactive groups: 0

Topological Properties
Globularity: 0.0112641	Sterimol/B1: 2.03582	Sterimol/B2: 3.67701	Sterimol/B3: 4.22885
Sterimol/B4: 4.62471	Sterimol/L: 24.5151

Surface and Volume Properties
Accessible surface: 696.451	Positive charged surface: 419.04	Negative charged surface: 277.41	Volume: 356.125
Hydrophobic surface: 507.34	Hydrophilic surface: 189.111

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.