MMsINC Database Search


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MMsINC code: MMs02169500

Type: Neutral
Formula: C₁₃H₁₄F₃NO₅

SMILES:

FC(F)(F)C(O)(NC(=O)COc1ccccc1)C(OCC)=O

InChI:

InChI=1/C13H14F3NO5/c1-2-21-11(19)12(20,13(14,15)16)17-10(18)8-22-9-6-4-3-5-7-9/h3-7,20H,2,8H2,1H3,(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.09 kcal/mol

Physical Properties
Molecular Weight: 321.251 g/mol	logS: -3.27962	SlogP: 1.4155	Reactive groups: 1

Topological Properties
Globularity: 0.0951423	Sterimol/B1: 2.45647	Sterimol/B2: 2.56393	Sterimol/B3: 4.62135
Sterimol/B4: 8.03961	Sterimol/L: 14.7337

Surface and Volume Properties
Accessible surface: 543.304	Positive charged surface: 279.886	Negative charged surface: 263.419	Volume: 260.25
Hydrophobic surface: 330.955	Hydrophilic surface: 212.349

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.