MMsINC Database Search


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MMsINC code: MMs01828379

Type: Neutral
Formula: C₁₆H₂₀F₃NO₄

SMILES:

FC(F)(F)C(NC(OCC)=O)(C(OCC)=O)c1ccc(cc1)CC

InChI:

InChI=1/C16H20F3NO4/c1-4-11-7-9-12(10-8-11)15(16(17,18)19,13(21)23-5-2)20-14(22)24-6-3/h7-10H,4-6H2,1-3H3,(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0896 kcal/mol

Physical Properties
Molecular Weight: 347.333 g/mol	logS: -4.74255	SlogP: 4.04717	Reactive groups: 1

Topological Properties
Globularity: 0.152308	Sterimol/B1: 3.12995	Sterimol/B2: 3.76788	Sterimol/B3: 5.35888
Sterimol/B4: 7.63773	Sterimol/L: 16.2236

Surface and Volume Properties
Accessible surface: 586.068	Positive charged surface: 354.678	Negative charged surface: 231.39	Volume: 306.5
Hydrophobic surface: 392.069	Hydrophilic surface: 193.999

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