MMsINC Database Search


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MMsINC code: MMs02642196

Type: Neutral
Formula: C₁₇H₁₇FN₂O₃

SMILES:

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

InChI:

InChI=1/C17H17FN2O3/c1-2-22-17(21)20-19-11-13-7-4-6-10-16(13)23-12-14-8-3-5-9-15(14)18/h3-11H,2,12H2,1H3,(H,20,21)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8412 kcal/mol

Physical Properties
Molecular Weight: 316.332 g/mol	logS: -4.28754	SlogP: 3.7511	Reactive groups: 0

Topological Properties
Globularity: 0.00881888	Sterimol/B1: 2.43387	Sterimol/B2: 2.84008	Sterimol/B3: 4.92463
Sterimol/B4: 6.61871	Sterimol/L: 18.394

Surface and Volume Properties
Accessible surface: 599.662	Positive charged surface: 360.953	Negative charged surface: 238.709	Volume: 298.125
Hydrophobic surface: 471.512	Hydrophilic surface: 128.15

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.