MMsINC Database Search


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MMsINC code: MMs01578697

Type: Neutral
Formula: C₁₉H₁₇F₃N₂O₅

SMILES:

Fc1c(F)c(F)ccc1NC(=O)CNC(=O)COc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C19H17F3N2O5/c1-2-28-19(27)11-3-5-12(6-4-11)29-10-16(26)23-9-15(25)24-14-8-7-13(20)17(21)18(14)22/h3-8H,2,9-10H2,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.517 kcal/mol

Physical Properties
Molecular Weight: 410.348 g/mol	logS: -5.19814	SlogP: 2.4143	Reactive groups: 0

Topological Properties
Globularity: 0.0079781	Sterimol/B1: 2.02843	Sterimol/B2: 2.66833	Sterimol/B3: 2.89124
Sterimol/B4: 7.9703	Sterimol/L: 22.6612

Surface and Volume Properties
Accessible surface: 684.12	Positive charged surface: 391.432	Negative charged surface: 292.689	Volume: 345.375
Hydrophobic surface: 516.321	Hydrophilic surface: 167.799

Pharmacophoric Properties
Hydrogen bond donors: 2	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.