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MMsINC code: MMs03213403

Type: Ionized
Formula: C₁₇H₁₅F₃NO₅-

SMILES:

FC(F)(F)c1ccc(Oc2ccc(OC(C(O)CC(=O)[O-])C)cc2)nc1

InChI:

InChI=1/C17H16F3NO5/c1-10(14(22)8-16(23)24)25-12-3-5-13(6-4-12)26-15-7-2-11(9-21-15)17(18,19)20/h2-7,9-10,14,22H,8H2,1H3,(H,23,24)/p-1/t10-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8056 kcal/mol

Physical Properties
Molecular Weight: 370.303 g/mol	logS: -3.59052	SlogP: 2.4724	Reactive groups: 0

Topological Properties
Globularity: 0.0398072	Sterimol/B1: 2.07704	Sterimol/B2: 3.48709	Sterimol/B3: 3.48766
Sterimol/B4: 6.64761	Sterimol/L: 18.7241

Surface and Volume Properties
Accessible surface: 592.187	Positive charged surface: 284.603	Negative charged surface: 307.584	Volume: 307.5
Hydrophobic surface: 341.26	Hydrophilic surface: 250.927

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03213402
PUBCHEM-ZINC05141744