MMsINC Database Search


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MMsINC code: MMs01150753

Type: Neutral
Formula: C₁₆H₁₇FN₂O₃

SMILES:

Fc1ccc(cc1)C(=O)\N=C(/OC(C)C)\NCc1occc1

InChI:

InChI=1/C16H17FN2O3/c1-11(2)22-16(18-10-14-4-3-9-21-14)19-15(20)12-5-7-13(17)8-6-12/h3-9,11H,10H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7052 kcal/mol

Physical Properties
Molecular Weight: 304.321 g/mol	logS: -4.55878	SlogP: 3.3961	Reactive groups: 0

Topological Properties
Globularity: 0.140877	Sterimol/B1: 2.43189	Sterimol/B2: 2.4633	Sterimol/B3: 4.97649
Sterimol/B4: 9.91181	Sterimol/L: 13.9472

Surface and Volume Properties
Accessible surface: 576.285	Positive charged surface: 314.435	Negative charged surface: 261.85	Volume: 288.75
Hydrophobic surface: 474.06	Hydrophilic surface: 102.225

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.