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MMsINC code: MMs00523536

Type: Neutral
Formula: C₁₈H₂₁FN₂O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)CC)cc1NC1CCCCC1

InChI:

InChI=1/C18H21FN2O3/c1-2-21-10-13(18(23)24)17(22)12-8-14(19)15(9-16(12)21)20-11-6-4-3-5-7-11/h8-11,20H,2-7H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8945 kcal/mol

Physical Properties
Molecular Weight: 332.375 g/mol	logS: -3.93383	SlogP: 3.5614	Reactive groups: 1

Topological Properties
Globularity: 0.0538196	Sterimol/B1: 2.33622	Sterimol/B2: 2.63394	Sterimol/B3: 3.92628
Sterimol/B4: 8.27111	Sterimol/L: 16.2104

Surface and Volume Properties
Accessible surface: 542.136	Positive charged surface: 360.397	Negative charged surface: 181.738	Volume: 310.125
Hydrophobic surface: 375.654	Hydrophilic surface: 166.482

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00523537
CHEMBLOCK-ZINC01430500