MMsINC Database Search


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MMsINC code: MMs00543471

Type: Neutral
Formula: C₁₀H₉F₃O₄

SMILES:

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

InChI:

InChI=1/C10H9F3O4/c1-17-8(15)9(16,10(11,12)13)6-2-4-7(14)5-3-6/h2-5,14,16H,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6189 kcal/mol

Physical Properties
Molecular Weight: 250.172 g/mol	logS: -2.28511	SlogP: 2.0465	Reactive groups: 1

Topological Properties
Globularity: 0.207461	Sterimol/B1: 2.26931	Sterimol/B2: 2.82523	Sterimol/B3: 4.4011
Sterimol/B4: 5.56961	Sterimol/L: 12.5868

Surface and Volume Properties
Accessible surface: 409.04	Positive charged surface: 216.321	Negative charged surface: 192.719	Volume: 193.375
Hydrophobic surface: 215.302	Hydrophilic surface: 193.738

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: no related molecules available.