MMsINC Database Search


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MMsINC code: MMs00648374

Type: Neutral
Formula: C₁₉H₁₅F₃O₄

SMILES:

FC(F)(F)C=1Oc2c(ccc(O)c2)C(=O)C=1Oc1ccccc1C(C)C

InChI:

InChI=1/C19H15F3O4/c1-10(2)12-5-3-4-6-14(12)25-17-16(24)13-8-7-11(23)9-15(13)26-18(17)19(20,21)22/h3-10,23H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.917 kcal/mol

Physical Properties
Molecular Weight: 364.319 g/mol	logS: -6.51128	SlogP: 5.3635	Reactive groups: 1

Topological Properties
Globularity: 0.137274	Sterimol/B1: 3.18194	Sterimol/B2: 3.75928	Sterimol/B3: 5.25967
Sterimol/B4: 5.99024	Sterimol/L: 15.4888

Surface and Volume Properties
Accessible surface: 562.542	Positive charged surface: 287.062	Negative charged surface: 275.48	Volume: 307.5
Hydrophobic surface: 358.291	Hydrophilic surface: 204.251

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.