MMsINC Database Search


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MMsINC code: MMs00526581

Type: Neutral
Formula: C₂₀H₁₇F₂NO₃

SMILES:

Fc1cc(F)ccc1NC=1CC(C(C(OC)=O)C(=O)C=1)c1ccccc1

InChI:

InChI=1/C20H17F2NO3/c1-26-20(25)19-15(12-5-3-2-4-6-12)10-14(11-18(19)24)23-17-8-7-13(21)9-16(17)22/h2-9,11,15,19,23H,10H2,1H3/t15-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6687 kcal/mol

Physical Properties
Molecular Weight: 357.356 g/mol	logS: -4.57336	SlogP: 3.8064	Reactive groups: 1

Topological Properties
Globularity: 0.154514	Sterimol/B1: 2.7061	Sterimol/B2: 2.94009	Sterimol/B3: 5.33783
Sterimol/B4: 8.32547	Sterimol/L: 15.0577

Surface and Volume Properties
Accessible surface: 580.061	Positive charged surface: 332.585	Negative charged surface: 247.476	Volume: 321.75
Hydrophobic surface: 506.721	Hydrophilic surface: 73.34

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.