MMsINC Database Search


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MMsINC code: MMs02625505

Type: Neutral
Formula: C₁₉H₁₈F₃NO₂

SMILES:

FC(F)(F)c1cc(Nc2ccccc2C(OCC=C(C)C)=O)ccc1

InChI:

InChI=1/C19H18F3NO2/c1-13(2)10-11-25-18(24)16-8-3-4-9-17(16)23-15-7-5-6-14(12-15)19(20,21)22/h3-10,12,23H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.054 kcal/mol

Physical Properties
Molecular Weight: 349.352 g/mol	logS: -5.60051	SlogP: 5.8835	Reactive groups: 0

Topological Properties
Globularity: 0.0999359	Sterimol/B1: 3.76605	Sterimol/B2: 3.86364	Sterimol/B3: 4.20079
Sterimol/B4: 8.97559	Sterimol/L: 15.0174

Surface and Volume Properties
Accessible surface: 611.57	Positive charged surface: 318.864	Negative charged surface: 292.706	Volume: 319.125
Hydrophobic surface: 451.52	Hydrophilic surface: 160.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.