MMsINC Database Search


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MMsINC code: MMs00641247

Type: Neutral
Formula: C₁₉H₁₃F₃O₄

SMILES:

FC(F)(F)C=1Oc2c(ccc(OC(=O)C)c2C)C(=O)C=1c1ccccc1

InChI:

InChI=1/C19H13F3O4/c1-10-14(25-11(2)23)9-8-13-16(24)15(12-6-4-3-5-7-12)18(19(20,21)22)26-17(10)13/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3459 kcal/mol

Physical Properties
Molecular Weight: 362.303 g/mol	logS: -6.15506	SlogP: 4.88892	Reactive groups: 1

Topological Properties
Globularity: 0.0494813	Sterimol/B1: 3.00963	Sterimol/B2: 3.11845	Sterimol/B3: 3.73223
Sterimol/B4: 6.49333	Sterimol/L: 17.2719

Surface and Volume Properties
Accessible surface: 556.839	Positive charged surface: 274.086	Negative charged surface: 282.753	Volume: 302.25
Hydrophobic surface: 409.553	Hydrophilic surface: 147.286

Pharmacophoric Properties
Hydrogen bond donors: 0	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.