MMsINC Database Search


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MMsINC code: MMs00690617

Type: Neutral
Formula: C₁₈H₂₂F₃NO₃

SMILES:

FC(F)(F)c1cc(NC(=O)C(C(OCC)=O)C2CCCCC2)ccc1

InChI:

InChI=1/C18H22F3NO3/c1-2-25-17(24)15(12-7-4-3-5-8-12)16(23)22-14-10-6-9-13(11-14)18(19,20)21/h6,9-12,15H,2-5,7-8H2,1H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0151 kcal/mol

Physical Properties
Molecular Weight: 357.372 g/mol	logS: -5.93665	SlogP: 4.715	Reactive groups: 0

Topological Properties
Globularity: 0.1226	Sterimol/B1: 2.39016	Sterimol/B2: 4.18511	Sterimol/B3: 4.28538
Sterimol/B4: 9.91047	Sterimol/L: 14.5615

Surface and Volume Properties
Accessible surface: 596.382	Positive charged surface: 355.533	Negative charged surface: 240.849	Volume: 319
Hydrophobic surface: 431.046	Hydrophilic surface: 165.336

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.