MMsINC Database Search


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MMsINC code: MMs02137640

Type: Neutral
Formula: C₁₆H₁₄F₃NO

SMILES:

FC(F)(F)c1ccc(Oc2c3c(CCC3)c(cc2)C)nc1

InChI:

InChI=1/C16H14F3NO/c1-10-5-7-14(13-4-2-3-12(10)13)21-15-8-6-11(9-20-15)16(17,18)19/h5-9H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1934 kcal/mol

Physical Properties
Molecular Weight: 293.288 g/mol	logS: -4.79875	SlogP: 5.00126	Reactive groups: 0

Topological Properties
Globularity: 0.137469	Sterimol/B1: 3.06204	Sterimol/B2: 3.29815	Sterimol/B3: 5.07105
Sterimol/B4: 6.26978	Sterimol/L: 14.2108

Surface and Volume Properties
Accessible surface: 502.317	Positive charged surface: 272.463	Negative charged surface: 229.854	Volume: 258.5
Hydrophobic surface: 393.745	Hydrophilic surface: 108.572

Pharmacophoric Properties
Hydrogen bond donors: 0	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.