MMsINC Database Search


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MMsINC code: MMs01216352

Type: Neutral
Formula: C₁₆H₂₃FN₂O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3471 kcal/mol

Physical Properties
Molecular Weight: 310.369 g/mol	logS: -4.08695	SlogP: 2.7647	Reactive groups: 0

Topological Properties
Globularity: 0.0532754	Sterimol/B1: 2.80583	Sterimol/B2: 3.46218	Sterimol/B3: 4.12743
Sterimol/B4: 10.3766	Sterimol/L: 16.3189

Surface and Volume Properties
Accessible surface: 625.642	Positive charged surface: 460.939	Negative charged surface: 164.703	Volume: 305.5
Hydrophobic surface: 543.87	Hydrophilic surface: 81.772

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.