MMsINC Database Search


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MMsINC code: MMs02164119

Type: Neutral
Formula: C₁₈H₂₄F₃NO

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)NC1CC(CCC1C(C)C)C

InChI:

InChI=1/C18H24F3NO/c1-11(2)15-8-7-12(3)9-16(15)22-17(23)13-5-4-6-14(10-13)18(19,20)21/h4-6,10-12,15-16H,7-9H2,1-3H3,(H,22,23)/t12-,15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.243 kcal/mol

Physical Properties
Molecular Weight: 327.39 g/mol	logS: -5.80613	SlogP: 5.2075	Reactive groups: 0

Topological Properties
Globularity: 0.171195	Sterimol/B1: 2.75482	Sterimol/B2: 3.91083	Sterimol/B3: 4.48247
Sterimol/B4: 7.38627	Sterimol/L: 14.5981

Surface and Volume Properties
Accessible surface: 538.448	Positive charged surface: 290.731	Negative charged surface: 247.716	Volume: 306.375
Hydrophobic surface: 364.25	Hydrophilic surface: 174.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.