MMsINC Database Search


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MMsINC code: MMs01196999

Type: Neutral
Formula: C₁₆H₂₃FN₂O₃

SMILES:

Fc1ccccc1C(=O)\N=C(/OCCOC)\NC(C(C)C)C

InChI:

InChI=1/C16H23FN2O3/c1-11(2)12(3)18-16(22-10-9-21-4)19-15(20)13-7-5-6-8-14(13)17/h5-8,11-12H,9-10H2,1-4H3,(H,18,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3826 kcal/mol

Physical Properties
Molecular Weight: 310.369 g/mol	logS: -3.58549	SlogP: 2.619	Reactive groups: 0

Topological Properties
Globularity: 0.0864641	Sterimol/B1: 2.65322	Sterimol/B2: 3.52764	Sterimol/B3: 3.64048
Sterimol/B4: 9.80791	Sterimol/L: 15.1019

Surface and Volume Properties
Accessible surface: 585.587	Positive charged surface: 402.856	Negative charged surface: 182.73	Volume: 308.75
Hydrophobic surface: 483.592	Hydrophilic surface: 101.995

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.