MMsINC Database Search


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MMsINC code: MMs02617508

Type: Ionized
Formula: C₁₄H₁₅F₃NO₄-

SMILES:

Fc1cc(F)c(F)cc1CC(NC(OC(C)(C)C)=O)C(=O)[O-]

InChI:

InChI=1/C14H16F3NO4/c1-14(2,3)22-13(21)18-11(12(19)20)5-7-4-9(16)10(17)6-8(7)15/h4,6,11H,5H2,1-3H3,(H,18,21)(H,19,20)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7938 kcal/mol

Physical Properties
Molecular Weight: 318.271 g/mol	logS: -3.79216	SlogP: 1.28957	Reactive groups: 0

Topological Properties
Globularity: 0.183934	Sterimol/B1: 2.18331	Sterimol/B2: 5.22634	Sterimol/B3: 5.70119
Sterimol/B4: 6.0983	Sterimol/L: 11.5402

Surface and Volume Properties
Accessible surface: 500.696	Positive charged surface: 258.189	Negative charged surface: 242.507	Volume: 267
Hydrophobic surface: 341.494	Hydrophilic surface: 159.202

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02617507
PEPTECH-ZINC04241918