MMsINC Database Search


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MMsINC code: MMs00281042

Type: Neutral
Formula: C₁₉H₁₇FN₂O₃

SMILES:

Fc1ccc(cc1)CNC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CC

InChI:

InChI=1/C19H17FN2O3/c1-2-22-15-6-4-3-5-14(15)17(23)16(19(22)25)18(24)21-11-12-7-9-13(20)10-8-12/h3-10,23H,2,11H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0038 kcal/mol

Physical Properties
Molecular Weight: 340.354 g/mol	logS: -4.35553	SlogP: 3.0441	Reactive groups: 0

Topological Properties
Globularity: 0.0794138	Sterimol/B1: 2.28936	Sterimol/B2: 4.02333	Sterimol/B3: 4.12181
Sterimol/B4: 8.03306	Sterimol/L: 15.9823

Surface and Volume Properties
Accessible surface: 572.206	Positive charged surface: 318.964	Negative charged surface: 253.241	Volume: 314.625
Hydrophobic surface: 448.361	Hydrophilic surface: 123.845

Pharmacophoric Properties
Hydrogen bond donors: 2	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.