MMsINC Database Search


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MMsINC code: MMs02690551

Type: Neutral
Formula: C₁₀H₁₀F₃NO

SMILES:

FC(F)(F)C(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C10H10F3NO/c1-6-3-4-7(2)8(5-6)14-9(15)10(11,12)13/h3-5H,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0695 kcal/mol

Physical Properties
Molecular Weight: 217.19 g/mol	logS: -3.30435	SlogP: 3.22414	Reactive groups: 0

Topological Properties
Globularity: 0.0447751	Sterimol/B1: 2.26492	Sterimol/B2: 2.53969	Sterimol/B3: 2.78143
Sterimol/B4: 6.99916	Sterimol/L: 11.1463

Surface and Volume Properties
Accessible surface: 396.633	Positive charged surface: 174.805	Negative charged surface: 221.827	Volume: 184.375
Hydrophobic surface: 250.791	Hydrophilic surface: 145.842

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.