MMsINC Database Search


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MMsINC code: MMs01359130

Type: Neutral
Formula: C₂₂H₂₃FN₂O₅

SMILES:

Fc1ccc(cc1)C(=O)CCC(OCC(=O)Nc1ccc(N2CCOCC2)cc1)=O

InChI:

InChI=1/C22H23FN2O5/c23-17-3-1-16(2-4-17)20(26)9-10-22(28)30-15-21(27)24-18-5-7-19(8-6-18)25-11-13-29-14-12-25/h1-8H,9-15H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.87 kcal/mol

Physical Properties
Molecular Weight: 414.433 g/mol	logS: -4.3721	SlogP: 2.8071	Reactive groups: 1

Topological Properties
Globularity: 0.0123751	Sterimol/B1: 2.48397	Sterimol/B2: 2.88877	Sterimol/B3: 3.65318
Sterimol/B4: 5.88676	Sterimol/L: 24.8411

Surface and Volume Properties
Accessible surface: 709.653	Positive charged surface: 460.425	Negative charged surface: 249.228	Volume: 382.125
Hydrophobic surface: 571.691	Hydrophilic surface: 137.962

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.