MMsINC Database Search


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MMsINC code: MMs01237222

Type: Neutral
Formula: C₁₇H₁₄F₃NO

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)N1c2c(CC1C)cccc2

InChI:

InChI=1/C17H14F3NO/c1-11-9-12-5-2-3-8-15(12)21(11)16(22)13-6-4-7-14(10-13)17(18,19)20/h2-8,10-11H,9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.479 kcal/mol

Physical Properties
Molecular Weight: 305.299 g/mol	logS: -4.81651	SlogP: 4.60827	Reactive groups: 0

Topological Properties
Globularity: 0.0368685	Sterimol/B1: 2.38072	Sterimol/B2: 2.57182	Sterimol/B3: 3.72117
Sterimol/B4: 6.54554	Sterimol/L: 15.304

Surface and Volume Properties
Accessible surface: 490.215	Positive charged surface: 229.743	Negative charged surface: 260.473	Volume: 267.625
Hydrophobic surface: 343.881	Hydrophilic surface: 146.334

Pharmacophoric Properties
Hydrogen bond donors: 0	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.