MMsINC Database Search


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MMsINC code: MMs01284123

Type: Neutral
Formula: C₂₁H₁₇F₃N₂O₃

SMILES:

FC(F)(F)c1cc(NC(=O)C(OC(=O)c2n(ccc2)C)c2ccccc2)ccc1

InChI:

InChI=1/C21H17F3N2O3/c1-26-12-6-11-17(26)20(28)29-18(14-7-3-2-4-8-14)19(27)25-16-10-5-9-15(13-16)21(22,23)24/h2-13,18H,1H3,(H,25,27)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1666 kcal/mol

Physical Properties
Molecular Weight: 402.372 g/mol	logS: -5.07764	SlogP: 5.3469	Reactive groups: 0

Topological Properties
Globularity: 0.0885603	Sterimol/B1: 2.90105	Sterimol/B2: 3.54473	Sterimol/B3: 5.13907
Sterimol/B4: 8.57067	Sterimol/L: 17.9044

Surface and Volume Properties
Accessible surface: 643.713	Positive charged surface: 307.174	Negative charged surface: 336.538	Volume: 354.625
Hydrophobic surface: 459.014	Hydrophilic surface: 184.699

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.