MMsINC Database Search


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MMsINC code: MMs02417560

Type: Neutral
Formula: C₈H₁₂F₃NO₅

SMILES:

FC(F)(F)C(=O)NC1CC(O)C(OC1O)OC

InChI:

InChI=1/C8H12F3NO5/c1-16-6-4(13)2-3(5(14)17-6)12-7(15)8(9,10)11/h3-6,13-14H,2H2,1H3,(H,12,15)/t3-,4+,5+,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3928 kcal/mol

Physical Properties
Molecular Weight: 259.18 g/mol	logS: -0.83837	SlogP: -0.4745	Reactive groups: 0

Topological Properties
Globularity: 0.0865634	Sterimol/B1: 2.3436	Sterimol/B2: 3.18195	Sterimol/B3: 3.30536
Sterimol/B4: 5.39113	Sterimol/L: 13.4799

Surface and Volume Properties
Accessible surface: 426.267	Positive charged surface: 251.444	Negative charged surface: 174.824	Volume: 194.5
Hydrophobic surface: 172.531	Hydrophilic surface: 253.736

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.