MMsINC Database Search


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MMsINC code: MMs01972627

Type: Neutral
Formula: C₁₅H₁₇FN₂O₃

SMILES:

Fc1ccccc1C1NC(=O)N(CC)C(C)=C1C(OC)=O

InChI:

InChI=1/C15H17FN2O3/c1-4-18-9(2)12(14(19)21-3)13(17-15(18)20)10-7-5-6-8-11(10)16/h5-8,13H,4H2,1-3H3,(H,17,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8636 kcal/mol

Physical Properties
Molecular Weight: 292.31 g/mol	logS: -3.03376	SlogP: 2.4544	Reactive groups: 0

Topological Properties
Globularity: 0.139726	Sterimol/B1: 3.06578	Sterimol/B2: 4.27328	Sterimol/B3: 4.32835
Sterimol/B4: 5.64698	Sterimol/L: 13.5006

Surface and Volume Properties
Accessible surface: 491.744	Positive charged surface: 331.602	Negative charged surface: 160.142	Volume: 267.375
Hydrophobic surface: 390.654	Hydrophilic surface: 101.09

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