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MMsINC code: MMs03572460

Type: Neutral
Formula: C₂₁H₂₀FNO₆

SMILES:

Fc1ccc(cc1)C(=O)C=1C(N(CCOCCO)C(=O)C=1O)c1cc(O)ccc1

InChI:

InChI=1/C21H20FNO6/c22-15-6-4-13(5-7-15)19(26)17-18(14-2-1-3-16(25)12-14)23(21(28)20(17)27)8-10-29-11-9-24/h1-7,12,18,24-25,27H,8-11H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3932 kcal/mol

Physical Properties
Molecular Weight: 401.39 g/mol	logS: -3.73573	SlogP: 2.214	Reactive groups: 1

Topological Properties
Globularity: 0.225928	Sterimol/B1: 2.33569	Sterimol/B2: 4.632	Sterimol/B3: 5.0398
Sterimol/B4: 10.5426	Sterimol/L: 14.6824

Surface and Volume Properties
Accessible surface: 653.082	Positive charged surface: 405.434	Negative charged surface: 247.648	Volume: 361.875
Hydrophobic surface: 451.732	Hydrophilic surface: 201.35

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs03572461
PUBCHEM-ZINC06161191