MMsINC Database Search


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MMsINC code: MMs00626983

Type: Neutral
Formula: C₁₆H₁₄F₃NO₂

SMILES:

FC(F)(F)c1ccc(Oc2ccc(cc2)CCC(=O)C)nc1

InChI:

InChI=1/C16H14F3NO2/c1-11(21)2-3-12-4-7-14(8-5-12)22-15-9-6-13(10-20-15)16(17,18)19/h4-10H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6309 kcal/mol

Physical Properties
Molecular Weight: 309.287 g/mol	logS: -3.53292	SlogP: 4.72577	Reactive groups: 1

Topological Properties
Globularity: 0.0421781	Sterimol/B1: 2.96214	Sterimol/B2: 3.77942	Sterimol/B3: 4.06225
Sterimol/B4: 4.17935	Sterimol/L: 18.1856

Surface and Volume Properties
Accessible surface: 548.389	Positive charged surface: 281.409	Negative charged surface: 266.979	Volume: 271.375
Hydrophobic surface: 396.777	Hydrophilic surface: 151.612

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.