MMsINC Database Search


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MMsINC code: MMs01115892

Type: Neutral
Formula: C₂₂H₂₂FNO₆

SMILES:

Fc1ccc(cc1)C(=O)COC(=O)CCC(=O)Nc1ccc(cc1)C(OCCC)=O

InChI:

InChI=1/C22H22FNO6/c1-2-13-29-22(28)16-5-9-18(10-6-16)24-20(26)11-12-21(27)30-14-19(25)15-3-7-17(23)8-4-15/h3-10H,2,11-14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7303 kcal/mol

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

Topological Properties
Globularity: 0.00744063	Sterimol/B1: 2.57361	Sterimol/B2: 3.50152	Sterimol/B3: 3.76902
Sterimol/B4: 4.3044	Sterimol/L: 27.4181

Surface and Volume Properties
Accessible surface: 747.426	Positive charged surface: 447.463	Negative charged surface: 299.963	Volume: 383
Hydrophobic surface: 566.203	Hydrophilic surface: 181.223

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.