MMsINC Database Search


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MMsINC code: MMs02908317

Type: Neutral
Formula: C₂₂H₂₁F₂NO₃

SMILES:

FC(F)Oc1ccc(-n2c(C)c(cc2C)C(=O)C(Oc2ccccc2)C)cc1

InChI:

InChI=1/C22H21F2NO3/c1-14-13-20(21(26)16(3)27-18-7-5-4-6-8-18)15(2)25(14)17-9-11-19(12-10-17)28-22(23)24/h4-13,16,22H,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.422 kcal/mol

Physical Properties
Molecular Weight: 385.41 g/mol	logS: -4.78384	SlogP: 5.76564	Reactive groups: 0

Topological Properties
Globularity: 0.053287	Sterimol/B1: 2.11758	Sterimol/B2: 3.11109	Sterimol/B3: 4.79597
Sterimol/B4: 6.98847	Sterimol/L: 20.2935

Surface and Volume Properties
Accessible surface: 646.594	Positive charged surface: 349.561	Negative charged surface: 297.033	Volume: 360.5
Hydrophobic surface: 503.727	Hydrophilic surface: 142.867

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.