MMsINC Database Search


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MMsINC code: MMs02914294

Type: Neutral
Formula: C₁₃H₁₆F₃NO

SMILES:

FC(F)(F)c1ccccc1NC(=O)C(CCC)C

InChI:

InChI=1/C13H16F3NO/c1-3-6-9(2)12(18)17-11-8-5-4-7-10(11)13(14,15)16/h4-5,7-9H,3,6H2,1-2H3,(H,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8619 kcal/mol

Physical Properties
Molecular Weight: 259.271 g/mol	logS: -4.08486	SlogP: 4.3916	Reactive groups: 0

Topological Properties
Globularity: 0.0343538	Sterimol/B1: 2.77678	Sterimol/B2: 3.07275	Sterimol/B3: 3.95314
Sterimol/B4: 4.90713	Sterimol/L: 14.6264

Surface and Volume Properties
Accessible surface: 462.811	Positive charged surface: 245.924	Negative charged surface: 216.888	Volume: 236.5
Hydrophobic surface: 308.526	Hydrophilic surface: 154.285

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.