MMsINC Database Search


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MMsINC code: MMs01215022

Type: Neutral
Formula: C₁₄H₁₇FN₂O₃

SMILES:

Fc1ccc(cc1)C(=O)\N=C(/OCCOC)\NC1CC1

InChI:

InChI=1/C14H17FN2O3/c1-19-8-9-20-14(16-12-6-7-12)17-13(18)10-2-4-11(15)5-3-10/h2-5,12H,6-9H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5201 kcal/mol

Physical Properties
Molecular Weight: 280.299 g/mol	logS: -3.07991	SlogP: 1.7369	Reactive groups: 0

Topological Properties
Globularity: 0.0397603	Sterimol/B1: 2.46801	Sterimol/B2: 2.55208	Sterimol/B3: 3.62251
Sterimol/B4: 8.6478	Sterimol/L: 15.1984

Surface and Volume Properties
Accessible surface: 550.511	Positive charged surface: 376.09	Negative charged surface: 174.421	Volume: 266.75
Hydrophobic surface: 455.946	Hydrophilic surface: 94.565

Pharmacophoric Properties
Hydrogen bond donors: 1	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.