MMsINC Database Search


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MMsINC code: MMs01115322

Type: Neutral
Formula: C₁₆H₁₅FN₂O₃

SMILES:

Fc1ccccc1COc1ccccc1\C=N\NC(OC)=O

InChI:

InChI=1/C16H15FN2O3/c1-21-16(20)19-18-10-12-6-3-5-9-15(12)22-11-13-7-2-4-8-14(13)17/h2-10H,11H2,1H3,(H,19,20)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0289 kcal/mol

Physical Properties
Molecular Weight: 302.305 g/mol	logS: -3.96033	SlogP: 3.361	Reactive groups: 0

Topological Properties
Globularity: 0.00713817	Sterimol/B1: 2.35998	Sterimol/B2: 2.52056	Sterimol/B3: 3.80956
Sterimol/B4: 7.73526	Sterimol/L: 17.1052

Surface and Volume Properties
Accessible surface: 563.517	Positive charged surface: 345.465	Negative charged surface: 218.053	Volume: 280.5
Hydrophobic surface: 456.835	Hydrophilic surface: 106.682

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.