MMsINC Database Search


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MMsINC code: MMs00013157

Type: Neutral
Formula: C₁₀H₉F₃O₃

SMILES:

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

InChI:

InChI=1/C10H9F3O3/c1-16-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8217 kcal/mol

Physical Properties
Molecular Weight: 234.173 g/mol	logS: -2.57991	SlogP: 2.9066	Reactive groups: 1

Topological Properties
Globularity: 0.21387	Sterimol/B1: 2.73985	Sterimol/B2: 3.32869	Sterimol/B3: 4.20746
Sterimol/B4: 5.14003	Sterimol/L: 10.8098

Surface and Volume Properties
Accessible surface: 377.251	Positive charged surface: 195.325	Negative charged surface: 181.926	Volume: 186.875
Hydrophobic surface: 229.229	Hydrophilic surface: 148.022

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00013158
ACROSORGANICS-ZINC02169956