MMsINC Database Search


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MMsINC code: MMs01569841

Type: Neutral
Formula: C₂₁H₂₃FN₂O₆

SMILES:

Fc1ccc(cc1)CNC(=O)CN(C(=O)COC(=O)c1cc(OC)ccc1O)CC

InChI:

InChI=1/C21H23FN2O6/c1-3-24(12-19(26)23-11-14-4-6-15(22)7-5-14)20(27)13-30-21(28)17-10-16(29-2)8-9-18(17)25/h4-10,25H,3,11-13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.171 kcal/mol

Physical Properties
Molecular Weight: 418.421 g/mol	logS: -4.08428	SlogP: 2.128	Reactive groups: 0

Topological Properties
Globularity: 0.0261787	Sterimol/B1: 2.25331	Sterimol/B2: 2.51668	Sterimol/B3: 4.50747
Sterimol/B4: 10.7084	Sterimol/L: 20.7853

Surface and Volume Properties
Accessible surface: 719.591	Positive charged surface: 458.327	Negative charged surface: 261.264	Volume: 382.875
Hydrophobic surface: 537.496	Hydrophilic surface: 182.095

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.