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MMsINC code: MMs03671194

Type: Ionized
Formula: C₂₁H₁₈FN₂O₄-

SMILES:

Fc1ccc(cc1)C(OC)(C(Oc1nc(ccn1)C)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C21H19FN2O4/c1-14-12-13-23-20(24-14)28-18(19(25)26)21(27-2,15-6-4-3-5-7-15)16-8-10-17(22)11-9-16/h3-13,18H,1-2H3,(H,25,26)/p-1/t18-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9556 kcal/mol

Physical Properties
Molecular Weight: 381.383 g/mol	logS: -5.48296	SlogP: 2.32312	Reactive groups: 0

Topological Properties
Globularity: 0.208149	Sterimol/B1: 4.57283	Sterimol/B2: 4.82009	Sterimol/B3: 5.15164
Sterimol/B4: 6.24129	Sterimol/L: 15.1877

Surface and Volume Properties
Accessible surface: 617.189	Positive charged surface: 366.011	Negative charged surface: 251.178	Volume: 352.875
Hydrophobic surface: 546.816	Hydrophilic surface: 70.373

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03671193
PUBCHEM-ZINC06320242