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CHEMBRIDGE-ZINC02942792

MMsINC code: MMs00742894

Type: Ionized
Formula: C₁₇H₁₇F₃NO₃-

SMILES:

FC(F)(F)c1cc(NC(=O)C2CC(C)=C(CC2C(=O)[O-])C)ccc1

InChI:

InChI=1/C17H18F3NO3/c1-9-6-13(14(16(23)24)7-10(9)2)15(22)21-12-5-3-4-11(8-12)17(18,19)20/h3-5,8,13-14H,6-7H2,1-2H3,(H,21,22)(H,23,24)/p-1/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8296 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 340.321 g/mol	logS: -3.49207	SlogP: 3.0679	Reactive groups: 0

Topological Properties
Globularity: 0.0330881	Sterimol/B1: 2.29931	Sterimol/B2: 2.52746	Sterimol/B3: 3.56686
Sterimol/B4: 7.33235	Sterimol/L: 15.8831

Surface and Volume Properties
Accessible surface: 544.5	Positive charged surface: 264.679	Negative charged surface: 279.821	Volume: 294
Hydrophobic surface: 346.275	Hydrophilic surface: 198.225

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00742893
CHEMBRIDGE-ZINC02942792