MMsINC Database Search


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MMsINC code: MMs00246392

Type: Neutral
Formula: C₁₉H₂₁FN₂O₄

SMILES:

Fc1ccc(cc1)C(OC(=O)c1c(noc1C)C)C(=O)NC1CCCC1

InChI:

InChI=1/C19H21FN2O4/c1-11-16(12(2)26-22-11)19(24)25-17(13-7-9-14(20)10-8-13)18(23)21-15-5-3-4-6-15/h7-10,15,17H,3-6H2,1-2H3,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9221 kcal/mol

Physical Properties
Molecular Weight: 360.385 g/mol	logS: -4.23111	SlogP: 3.48294	Reactive groups: 0

Topological Properties
Globularity: 0.0916951	Sterimol/B1: 3.12423	Sterimol/B2: 4.52841	Sterimol/B3: 5.34691
Sterimol/B4: 7.2319	Sterimol/L: 15.5632

Surface and Volume Properties
Accessible surface: 610.034	Positive charged surface: 349.546	Negative charged surface: 260.488	Volume: 335.5
Hydrophobic surface: 527.695	Hydrophilic surface: 82.339

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.