MMsINC Database Search


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MMsINC code: MMs01216467

Type: Neutral
Formula: C₁₆H₂₃FN₂O₃

SMILES:

Fc1cc(ccc1)C(=O)\N=C(/OCCOC)\NCCCCC

InChI:

InChI=1/C16H23FN2O3/c1-3-4-5-9-18-16(22-11-10-21-2)19-15(20)13-7-6-8-14(17)12-13/h6-8,12H,3-5,9-11H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6328 kcal/mol

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

Topological Properties
Globularity: 0.0893767	Sterimol/B1: 3.35093	Sterimol/B2: 4.01669	Sterimol/B3: 4.55439
Sterimol/B4: 9.98771	Sterimol/L: 15.6508

Surface and Volume Properties
Accessible surface: 631.658	Positive charged surface: 457.324	Negative charged surface: 174.334	Volume: 308.125
Hydrophobic surface: 547.715	Hydrophilic surface: 83.943

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.