MMsINC Database Search


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MMsINC code: MMs01405757

Type: Neutral
Formula: C₂₅H₂₆FNO₄

SMILES:

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

InChI:

InChI=1/C25H26FNO4/c1-17-15-23(18(2)27(17)13-4-14-30-3)24(28)16-31-22-11-7-20(8-12-22)25(29)19-5-9-21(26)10-6-19/h5-12,15H,4,13-14,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.605 kcal/mol

Physical Properties
Molecular Weight: 423.484 g/mol	logS: -5.21072	SlogP: 5.03964	Reactive groups: 0

Topological Properties
Globularity: 0.018477	Sterimol/B1: 2.12449	Sterimol/B2: 2.16911	Sterimol/B3: 4.84068
Sterimol/B4: 6.95971	Sterimol/L: 24.6243

Surface and Volume Properties
Accessible surface: 743.412	Positive charged surface: 458.098	Negative charged surface: 285.314	Volume: 413.125
Hydrophobic surface: 653.362	Hydrophilic surface: 90.05

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.