MMsINC Database Search


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MMsINC code: MMs02225598

Type: Neutral
Formula: C₁₂H₁₂F₃NO₂

SMILES:

FC(F)(F)C(=O)NC(Cc1ccccc1)C(=O)C

InChI:

InChI=1/C12H12F3NO2/c1-8(17)10(16-11(18)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,16,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2977 kcal/mol

Physical Properties
Molecular Weight: 259.227 g/mol	logS: -3.01418	SlogP: 2.28507	Reactive groups: 0

Topological Properties
Globularity: 0.164196	Sterimol/B1: 2.30682	Sterimol/B2: 3.30843	Sterimol/B3: 3.61125
Sterimol/B4: 7.74023	Sterimol/L: 11.884

Surface and Volume Properties
Accessible surface: 444.942	Positive charged surface: 191.578	Negative charged surface: 253.364	Volume: 222.125
Hydrophobic surface: 278.181	Hydrophilic surface: 166.761

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.