MMsINC Database Search


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MMsINC code: MMs00374733

Type: Neutral
Formula: C₂₂H₂₂FNO₅

SMILES:

Fc1ccccc1C1N(CCOC)C(=O)C(O)=C1C(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C22H22FNO5/c1-3-29-15-10-8-14(9-11-15)20(25)18-19(16-6-4-5-7-17(16)23)24(12-13-28-2)22(27)21(18)26/h4-11,19,26H,3,12-13H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3555 kcal/mol

Physical Properties
Molecular Weight: 399.418 g/mol	logS: -4.67781	SlogP: 3.5446	Reactive groups: 1

Topological Properties
Globularity: 0.205501	Sterimol/B1: 3.93426	Sterimol/B2: 5.51168	Sterimol/B3: 5.85059
Sterimol/B4: 6.63225	Sterimol/L: 15.8216

Surface and Volume Properties
Accessible surface: 656.025	Positive charged surface: 426.737	Negative charged surface: 229.288	Volume: 371.25
Hydrophobic surface: 516.298	Hydrophilic surface: 139.727

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00374737 ASINEX-ZINC04820136	MMs00374736 ASINEX-ZINC04820136	MMs00374734 ASINEX-ZINC04820136
MMs00374735 ASINEX-ZINC04820136