MMsINC Database Search


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MMsINC code: MMs00566456

Type: Neutral
Formula: C₂₀H₂₆FNO₃

SMILES:

Fc1ccccc1C1N(CC(CCCC)CC)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C20H26FNO3/c1-4-6-9-14(5-2)12-22-18(15-10-7-8-11-16(15)21)17(13(3)23)19(24)20(22)25/h7-8,10-11,14,17-18H,4-6,9,12H2,1-3H3/t14-,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1004 kcal/mol

Physical Properties
Molecular Weight: 347.43 g/mol	logS: -5.08701	SlogP: 3.7952	Reactive groups: 0

Topological Properties
Globularity: 0.171496	Sterimol/B1: 2.88623	Sterimol/B2: 4.75919	Sterimol/B3: 5.27685
Sterimol/B4: 8.30946	Sterimol/L: 14.5085

Surface and Volume Properties
Accessible surface: 609.316	Positive charged surface: 366.906	Negative charged surface: 242.41	Volume: 346.875
Hydrophobic surface: 472.834	Hydrophilic surface: 136.482

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00566459
CHEMBLOCK-ZINC04626429