MMsINC Database Search


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MMsINC code: MMs03067837

Type: Neutral
Formula: C₂₁H₂₂F₃NO₃

SMILES:

FC(F)(F)c1ccccc1C(N1CCC(CC1)C(O)=O)c1ccccc1OC

InChI:

InChI=1/C21H22F3NO3/c1-28-18-9-5-3-7-16(18)19(25-12-10-14(11-13-25)20(26)27)15-6-2-4-8-17(15)21(22,23)24/h2-9,14,19H,10-13H2,1H3,(H,26,27)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2896 kcal/mol

Physical Properties
Molecular Weight: 393.405 g/mol	logS: -4.43586	SlogP: 5.007	Reactive groups: 0

Topological Properties
Globularity: 0.25812	Sterimol/B1: 2.30227	Sterimol/B2: 4.41412	Sterimol/B3: 6.95839
Sterimol/B4: 7.18237	Sterimol/L: 14.7888

Surface and Volume Properties
Accessible surface: 583.599	Positive charged surface: 363.35	Negative charged surface: 220.25	Volume: 347.125
Hydrophobic surface: 433.221	Hydrophilic surface: 150.378

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.