MMsINC Database Search


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MMsINC code: MMs02712610

Type: Neutral
Formula: C₁₇H₁₈F₂N₂O₃

SMILES:

FC(F)Oc1cc(ccc1NC(=O)Nc1ccccc1OCC)C

InChI:

InChI=1/C17H18F2N2O3/c1-3-23-14-7-5-4-6-12(14)20-17(22)21-13-9-8-11(2)10-15(13)24-16(18)19/h4-10,16H,3H2,1-2H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4666 kcal/mol

Physical Properties
Molecular Weight: 336.338 g/mol	logS: -4.23781	SlogP: 5.05902	Reactive groups: 0

Topological Properties
Globularity: 0.0571542	Sterimol/B1: 2.3745	Sterimol/B2: 2.4071	Sterimol/B3: 4.87701
Sterimol/B4: 8.04499	Sterimol/L: 16.2552

Surface and Volume Properties
Accessible surface: 604.668	Positive charged surface: 369.726	Negative charged surface: 234.942	Volume: 304.25
Hydrophobic surface: 443.314	Hydrophilic surface: 161.354

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.