MMsINC Database Search


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MMsINC code: MMs00514942

Type: Neutral
Formula: C₂₁H₂₀FNO₃

SMILES:

Fc1ccccc1NC=1CC(C(C(OCC)=O)C(=O)C=1)c1ccccc1

InChI:

InChI=1/C21H20FNO3/c1-2-26-21(25)20-16(14-8-4-3-5-9-14)12-15(13-19(20)24)23-18-11-7-6-10-17(18)22/h3-11,13,16,20,23H,2,12H2,1H3/t16-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9948 kcal/mol

Physical Properties
Molecular Weight: 353.393 g/mol	logS: -4.60559	SlogP: 4.0574	Reactive groups: 1

Topological Properties
Globularity: 0.128093	Sterimol/B1: 2.5014	Sterimol/B2: 3.5319	Sterimol/B3: 4.55755
Sterimol/B4: 9.06694	Sterimol/L: 16.6836

Surface and Volume Properties
Accessible surface: 603.21	Positive charged surface: 353.861	Negative charged surface: 249.348	Volume: 334.5
Hydrophobic surface: 512.17	Hydrophilic surface: 91.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.