MMsINC Database Search


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MMsINC code: MMs00701410

Type: Neutral
Formula: C₁₃H₁₄F₃NO₅

SMILES:

FC(F)(F)C(O)(C(OC)=O)c1ccc(N(C(OC)=O)C)cc1

InChI:

InChI=1/C13H14F3NO5/c1-17(11(19)22-3)9-6-4-8(5-7-9)12(20,10(18)21-2)13(14,15)16/h4-7,20H,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8438 kcal/mol

Physical Properties
Molecular Weight: 321.251 g/mol	logS: -2.81998	SlogP: 2.5435	Reactive groups: 1

Topological Properties
Globularity: 0.0841695	Sterimol/B1: 2.62652	Sterimol/B2: 3.59327	Sterimol/B3: 3.62711
Sterimol/B4: 6.22418	Sterimol/L: 15.5495

Surface and Volume Properties
Accessible surface: 522.307	Positive charged surface: 343.168	Negative charged surface: 179.139	Volume: 262.25
Hydrophobic surface: 346.198	Hydrophilic surface: 176.109

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.