MMsINC Database Search


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MMsINC code: MMs02118699

Type: Neutral
Formula: C₁₈H₁₄F₃NO₂

SMILES:

FC(F)(F)c1cc(ccc1)Cn1c2c(cc1C(OC)=O)cccc2

InChI:

InChI=1/C18H14F3NO2/c1-24-17(23)16-10-13-6-2-3-8-15(13)22(16)11-12-5-4-7-14(9-12)18(19,20)21/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.046 kcal/mol

Physical Properties
Molecular Weight: 333.309 g/mol	logS: -4.92789	SlogP: 5.0729	Reactive groups: 0

Topological Properties
Globularity: 0.128692	Sterimol/B1: 2.48652	Sterimol/B2: 3.11219	Sterimol/B3: 4.21937
Sterimol/B4: 8.78863	Sterimol/L: 13.7326

Surface and Volume Properties
Accessible surface: 521.872	Positive charged surface: 250.025	Negative charged surface: 266.16	Volume: 290.75
Hydrophobic surface: 380.959	Hydrophilic surface: 140.913

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.