MMsINC Database Search


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MMsINC code: MMs02091006

Type: Neutral
Formula: C₂₁H₁₉FN₂O₅

SMILES:

Fc1ccccc1-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)14-8-4-5-9-15(14)22)19(25)20(26)23-11-13-7-6-10-29-13/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)=83.3655 kcal/mol

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

Topological Properties
Globularity: 0.0633308	Sterimol/B1: 2.07812	Sterimol/B2: 5.50113	Sterimol/B3: 5.52811
Sterimol/B4: 7.03869	Sterimol/L: 19.3485

Surface and Volume Properties
Accessible surface: 677.952	Positive charged surface: 386.269	Negative charged surface: 291.683	Volume: 359.375
Hydrophobic surface: 519.633	Hydrophilic surface: 158.319

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.