MMsINC Database Search


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MMsINC code: MMs02599979

Type: Neutral
Formula: C₂₀H₂₀F₃NO₅

SMILES:

FC(F)(F)c1ccccc1NC(=O)C(OC(=O)COc1ccccc1OCC)C

InChI:

InChI=1/C20H20F3NO5/c1-3-27-16-10-6-7-11-17(16)28-12-18(25)29-13(2)19(26)24-15-9-5-4-8-14(15)20(21,22)23/h4-11,13H,3,12H2,1-2H3,(H,24,26)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.375 kcal/mol

Physical Properties
Molecular Weight: 411.376 g/mol	logS: -5.60121	SlogP: 4.3648	Reactive groups: 1

Topological Properties
Globularity: 0.0323281	Sterimol/B1: 1.969	Sterimol/B2: 2.62182	Sterimol/B3: 4.72296
Sterimol/B4: 8.83698	Sterimol/L: 19.0725

Surface and Volume Properties
Accessible surface: 693.11	Positive charged surface: 373.788	Negative charged surface: 319.322	Volume: 359.875
Hydrophobic surface: 480.88	Hydrophilic surface: 212.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.