MMsINC Database Search


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MMsINC code: MMs00590229

Type: Neutral
Formula: C₁₇H₁₁F₃O₄

SMILES:

FC(F)(F)C=1Oc2c(ccc(O)c2)C(=O)C=1Oc1ccc(cc1)C

InChI:

InChI=1/C17H11F3O4/c1-9-2-5-11(6-3-9)23-15-14(22)12-7-4-10(21)8-13(12)24-16(15)17(18,19)20/h2-8,21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3677 kcal/mol

Physical Properties
Molecular Weight: 336.265 g/mol	logS: -5.79429	SlogP: 4.54852	Reactive groups: 1

Topological Properties
Globularity: 0.105501	Sterimol/B1: 2.46287	Sterimol/B2: 2.54847	Sterimol/B3: 5.00348
Sterimol/B4: 6.87663	Sterimol/L: 15.6046

Surface and Volume Properties
Accessible surface: 518.348	Positive charged surface: 242.478	Negative charged surface: 275.87	Volume: 274.125
Hydrophobic surface: 345.021	Hydrophilic surface: 173.327

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.