MMsINC Database Search


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MMsINC code: MMs01557598

Type: Neutral
Formula: C₂₂H₂₂FNO₅

SMILES:

Fc1ccc(cc1)C(=O)c1ccc(OCC(=O)N2CCC(CC2)C(OC)=O)cc1

InChI:

InChI=1/C22H22FNO5/c1-28-22(27)17-10-12-24(13-11-17)20(25)14-29-19-8-4-16(5-9-19)21(26)15-2-6-18(23)7-3-15/h2-9,17H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.256 kcal/mol

Physical Properties
Molecular Weight: 399.418 g/mol	logS: -4.58666	SlogP: 2.8471	Reactive groups: 0

Topological Properties
Globularity: 0.0437467	Sterimol/B1: 2.41746	Sterimol/B2: 3.31464	Sterimol/B3: 4.88916
Sterimol/B4: 7.34682	Sterimol/L: 21.5863

Surface and Volume Properties
Accessible surface: 679.503	Positive charged surface: 429.433	Negative charged surface: 250.071	Volume: 367.125
Hydrophobic surface: 567.05	Hydrophilic surface: 112.453

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.