MMsINC Database Search


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MMsINC code: MMs03084577

Type: Neutral
Formula: C₁₄H₁₇FN₂O₃

SMILES:

Fc1cc2N(C(OC(C)C)=O)C(CC)C(=O)Nc2cc1

InChI:

InChI=1/C14H17FN2O3/c1-4-11-13(18)16-10-6-5-9(15)7-12(10)17(11)14(19)20-8(2)3/h5-8,11H,4H2,1-3H3,(H,16,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7304 kcal/mol

Physical Properties
Molecular Weight: 280.299 g/mol	logS: -3.38711	SlogP: 2.9078	Reactive groups: 0

Topological Properties
Globularity: 0.228951	Sterimol/B1: 2.36263	Sterimol/B2: 2.43394	Sterimol/B3: 5.54667
Sterimol/B4: 8.53009	Sterimol/L: 11.4691

Surface and Volume Properties
Accessible surface: 488.036	Positive charged surface: 294.165	Negative charged surface: 193.871	Volume: 258.375
Hydrophobic surface: 342.159	Hydrophilic surface: 145.877

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.