MMsINC Database Search


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MMsINC code: MMs01306219

Type: Neutral
Formula: C₁₉H₂₂F₃NO₂

SMILES:

FC(F)(F)c1cc(NCC(O)COc2c(cc(cc2C)C)C)ccc1

InChI:

InChI=1/C19H22F3NO2/c1-12-7-13(2)18(14(3)8-12)25-11-17(24)10-23-16-6-4-5-15(9-16)19(20,21)22/h4-9,17,23-24H,10-11H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.852 kcal/mol

Physical Properties
Molecular Weight: 353.384 g/mol	logS: -4.67493	SlogP: 4.79396	Reactive groups: 0

Topological Properties
Globularity: 0.0564379	Sterimol/B1: 3.59433	Sterimol/B2: 4.15086	Sterimol/B3: 4.38062
Sterimol/B4: 5.18326	Sterimol/L: 19.7293

Surface and Volume Properties
Accessible surface: 615.958	Positive charged surface: 333.86	Negative charged surface: 282.098	Volume: 330.5
Hydrophobic surface: 458.842	Hydrophilic surface: 157.116

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

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Ions/Tautomers related molecules: no related molecules available.