MMsINC Database Search


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MMsINC code: MMs01484437

Type: Neutral
Formula: C₂₁H₁₇FN₂O₅

SMILES:

Fc1ccc(NC(=O)CNC(=O)COC(=O)c2cc3c(cc2O)cccc3)cc1

InChI:

InChI=1/C21H17FN2O5/c22-15-5-7-16(8-6-15)24-19(26)11-23-20(27)12-29-21(28)17-9-13-3-1-2-4-14(13)10-18(17)25/h1-10,25H,11-12H2,(H,23,27)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.281 kcal/mol

Physical Properties
Molecular Weight: 396.374 g/mol	logS: -5.74652	SlogP: 2.5962	Reactive groups: 0

Topological Properties
Globularity: 0.00571121	Sterimol/B1: 2.48978	Sterimol/B2: 2.53207	Sterimol/B3: 2.9012
Sterimol/B4: 7.58682	Sterimol/L: 22.8725

Surface and Volume Properties
Accessible surface: 678.132	Positive charged surface: 378.064	Negative charged surface: 288.997	Volume: 353.25
Hydrophobic surface: 506.564	Hydrophilic surface: 171.568

Pharmacophoric Properties
Hydrogen bond donors: 3	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.