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CHEMBLOCK-ZINC01423564

MMsINC code: MMs00519749

Type: Ionized
Formula: C₁₉H₁₇F₃NO₄-

SMILES:

FC(F)(F)Oc1ccc(NC(=O)CC(C(C)c2ccccc2)C(=O)[O-])cc1

InChI:

InChI=1/C19H18F3NO4/c1-12(13-5-3-2-4-6-13)16(18(25)26)11-17(24)23-14-7-9-15(10-8-14)27-19(20,21)22/h2-10,12,16H,11H2,1H3,(H,23,24)(H,25,26)/p-1/t12-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3511 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.342 g/mol	logS: -5.01558	SlogP: 3.5035	Reactive groups: 0

Topological Properties
Globularity: 0.0756485	Sterimol/B1: 2.48707	Sterimol/B2: 3.345	Sterimol/B3: 5.23569
Sterimol/B4: 7.11807	Sterimol/L: 17.7393

Surface and Volume Properties
Accessible surface: 597.41	Positive charged surface: 272.196	Negative charged surface: 325.215	Volume: 326
Hydrophobic surface: 381.367	Hydrophilic surface: 216.043

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00519748
CHEMBLOCK-ZINC01423564