MMsINC Database Search


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MMsINC code: MMs01240762

Type: Neutral
Formula: C₂₁H₂₀F₃NO₃

SMILES:

FC(F)(F)c1ccccc1COc1cc2c(n(C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C21H20F3NO3/c1-4-27-20(26)19-13(2)25(3)18-10-9-15(11-16(18)19)28-12-14-7-5-6-8-17(14)21(22,23)24/h5-11H,4,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4651 kcal/mol

Physical Properties
Molecular Weight: 391.389 g/mol	logS: -5.46595	SlogP: 6.19832	Reactive groups: 0

Topological Properties
Globularity: 0.0270002	Sterimol/B1: 2.0848	Sterimol/B2: 2.45699	Sterimol/B3: 4.8077
Sterimol/B4: 9.96892	Sterimol/L: 16.3756

Surface and Volume Properties
Accessible surface: 656.356	Positive charged surface: 348.449	Negative charged surface: 302.153	Volume: 352.75
Hydrophobic surface: 498.861	Hydrophilic surface: 157.495

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.