MMsINC Database Search


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MMsINC code: MMs01258070

Type: Neutral
Formula: C₂₁H₂₃F₂NO₃

SMILES:

FC(F)Oc1ccc(cc1OC)\C=C\C(=O)Nc1ccccc1C(CC)C

InChI:

InChI=1/C21H23F2NO3/c1-4-14(2)16-7-5-6-8-17(16)24-20(25)12-10-15-9-11-18(27-21(22)23)19(13-15)26-3/h5-14,21H,4H2,1-3H3,(H,24,25)/b12-10+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.997 kcal/mol

Physical Properties
Molecular Weight: 375.415 g/mol	logS: -5.75145	SlogP: 5.8819	Reactive groups: 0

Topological Properties
Globularity: 0.0282157	Sterimol/B1: 2.04592	Sterimol/B2: 2.73803	Sterimol/B3: 4.39954
Sterimol/B4: 8.9976	Sterimol/L: 16.9655

Surface and Volume Properties
Accessible surface: 661.979	Positive charged surface: 400.165	Negative charged surface: 261.814	Volume: 355.75
Hydrophobic surface: 492.921	Hydrophilic surface: 169.058

Pharmacophoric Properties
Hydrogen bond donors: 1	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.