MMsINC Database Search


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MMsINC code: MMs01538631

Type: Neutral
Formula: C₂₂H₂₅FN₂O₅

SMILES:

Fc1ccc(NC(=O)CN(C(=O)COC(=O)c2ccc(OCC(C)C)cc2)C)cc1

InChI:

InChI=1/C22H25FN2O5/c1-15(2)13-29-19-10-4-16(5-11-19)22(28)30-14-21(27)25(3)12-20(26)24-18-8-6-17(23)7-9-18/h4-11,15H,12-14H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.846 kcal/mol

Physical Properties
Molecular Weight: 416.449 g/mol	logS: -4.90573	SlogP: 3.1144	Reactive groups: 0

Topological Properties
Globularity: 0.0442071	Sterimol/B1: 3.35421	Sterimol/B2: 4.5294	Sterimol/B3: 4.99324
Sterimol/B4: 7.37816	Sterimol/L: 20.395

Surface and Volume Properties
Accessible surface: 745.972	Positive charged surface: 477.388	Negative charged surface: 268.584	Volume: 393.375
Hydrophobic surface: 588.308	Hydrophilic surface: 157.664

Pharmacophoric Properties
Hydrogen bond donors: 1	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.