MMsINC Database Search


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MMsINC code: MMs00745888

Type: Neutral
Formula: C₁₉H₂₁F₃O₃

SMILES:

FC(F)(F)c1cc(OCCCCOc2ccc(OCC)cc2)ccc1

InChI:

InChI=1/C19H21F3O3/c1-2-23-16-8-10-17(11-9-16)24-12-3-4-13-25-18-7-5-6-15(14-18)19(20,21)22/h5-11,14H,2-4,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9916 kcal/mol

Physical Properties
Molecular Weight: 354.368 g/mol	logS: -5.11766	SlogP: 5.6536	Reactive groups: 0

Topological Properties
Globularity: 0.00763087	Sterimol/B1: 2.63831	Sterimol/B2: 2.63855	Sterimol/B3: 2.76734
Sterimol/B4: 6.15384	Sterimol/L: 22.3006

Surface and Volume Properties
Accessible surface: 651.198	Positive charged surface: 374.896	Negative charged surface: 276.302	Volume: 328.25
Hydrophobic surface: 505.61	Hydrophilic surface: 145.588

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.