MMsINC Database Search


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MMsINC code: MMs01462927

Type: Neutral
Formula: C₂₁H₁₇F₂NO₃

SMILES:

Fc1cc(ccc1F)C(=O)COC(=O)c1c2c(nc(CC)c1C)cccc2

InChI:

InChI=1/C21H17F2NO3/c1-3-17-12(2)20(14-6-4-5-7-18(14)24-17)21(26)27-11-19(25)13-8-9-15(22)16(23)10-13/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.892 kcal/mol

Physical Properties
Molecular Weight: 369.367 g/mol	logS: -5.71999	SlogP: 4.42349	Reactive groups: 0

Topological Properties
Globularity: 0.0720734	Sterimol/B1: 2.41031	Sterimol/B2: 2.9025	Sterimol/B3: 5.06124
Sterimol/B4: 9.05426	Sterimol/L: 17.1207

Surface and Volume Properties
Accessible surface: 622.955	Positive charged surface: 311.924	Negative charged surface: 304.831	Volume: 334.5
Hydrophobic surface: 520.193	Hydrophilic surface: 102.762

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

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.