MMsINC Database Search


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MMsINC code: MMs02090892

Type: Neutral
Formula: C₂₁H₁₉FN₂O₅

SMILES:

Fc1ccc(cc1)-c1c(C(OCC)=O)c([nH]c1C(=O)C(=O)NCc1occc1)C

InChI:

InChI=1/C21H19FN2O5/c1-3-28-21(27)16-12(2)24-18(17(16)13-6-8-14(22)9-7-13)19(25)20(26)23-11-15-5-4-10-29-15/h4-10,24H,3,11H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3589 kcal/mol

Physical Properties
Molecular Weight: 398.39 g/mol	logS: -5.72166	SlogP: 3.66442	Reactive groups: 0

Topological Properties
Globularity: 0.0555807	Sterimol/B1: 2.13741	Sterimol/B2: 5.16581	Sterimol/B3: 5.48532
Sterimol/B4: 7.32953	Sterimol/L: 19.3626

Surface and Volume Properties
Accessible surface: 673.609	Positive charged surface: 379.997	Negative charged surface: 293.612	Volume: 361.625
Hydrophobic surface: 513.653	Hydrophilic surface: 159.956

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.