MMsINC Database Search


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MMsINC code: MMs01115897

Type: Neutral
Formula: C₂₂H₂₂FNO₆

SMILES:

Fc1ccc(cc1)C(=O)COC(=O)CCCC(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C22H22FNO6/c1-2-29-22(28)16-8-12-18(13-9-16)24-20(26)4-3-5-21(27)30-14-19(25)15-6-10-17(23)11-7-15/h6-13H,2-5,14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7194 kcal/mol

Physical Properties
Molecular Weight: 415.417 g/mol	logS: -5.06392	SlogP: 3.5373	Reactive groups: 1

Topological Properties
Globularity: 0.00829726	Sterimol/B1: 2.53168	Sterimol/B2: 3.82704	Sterimol/B3: 4.16505
Sterimol/B4: 4.62357	Sterimol/L: 26.6788

Surface and Volume Properties
Accessible surface: 750.782	Positive charged surface: 456.177	Negative charged surface: 294.605	Volume: 383
Hydrophobic surface: 568.48	Hydrophilic surface: 182.302

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.