MMsINC Database Search


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MMsINC code: MMs01710002

Type: Neutral
Formula: C₁₆H₁₄F₃NO

SMILES:

FC(F)(F)CNC(=O)Cc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C16H14F3NO/c17-16(18,19)11-20-15(21)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9H,10-11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8103 kcal/mol

Physical Properties
Molecular Weight: 293.288 g/mol	logS: -5.10185	SlogP: 3.99447	Reactive groups: 0

Topological Properties
Globularity: 0.0458814	Sterimol/B1: 2.70543	Sterimol/B2: 3.62588	Sterimol/B3: 3.62858
Sterimol/B4: 4.08647	Sterimol/L: 17.5402

Surface and Volume Properties
Accessible surface: 525.688	Positive charged surface: 238.669	Negative charged surface: 275.947	Volume: 264.25
Hydrophobic surface: 375.303	Hydrophilic surface: 150.385

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.