MMsINC Database Search


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MMsINC code: MMs01289724

Type: Neutral
Formula: C₁₁H₁₀F₅NO₃

SMILES:

FC(F)(C(O)(C(N)C(O)=O)c1ccccc1)C(F)(F)F

InChI:

InChI=1/C11H10F5NO3/c12-10(13,11(14,15)16)9(20,7(17)8(18)19)6-4-2-1-3-5-6/h1-5,7,20H,17H2,(H,18,19)/t7-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.707 kcal/mol

Physical Properties
Molecular Weight: 299.195 g/mol	logS: -2.62943	SlogP: 2.635	Reactive groups: 0

Topological Properties
Globularity: 0.231575	Sterimol/B1: 3.29809	Sterimol/B2: 3.72641	Sterimol/B3: 3.77829
Sterimol/B4: 5.63808	Sterimol/L: 11.9885

Surface and Volume Properties
Accessible surface: 405.525	Positive charged surface: 175.664	Negative charged surface: 229.861	Volume: 214.25
Hydrophobic surface: 153.203	Hydrophilic surface: 252.322

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01289725
ENAMINE-ZINC03074416