MMsINC Database Search


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MMsINC code: MMs00866705

Type: Neutral
Formula: C₁₉H₁₅F₃O₆

SMILES:

FC(F)(F)C=1Oc2c(cc(CC)c(O)c2)C(=O)C=1c1oc(cc1)C(OCC)=O

InChI:

InChI=1/C19H15F3O6/c1-3-9-7-10-14(8-11(9)23)28-17(19(20,21)22)15(16(10)24)12-5-6-13(27-12)18(25)26-4-2/h5-8,23H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0577 kcal/mol

Physical Properties
Molecular Weight: 396.317 g/mol	logS: -6.56824	SlogP: 4.69287	Reactive groups: 1

Topological Properties
Globularity: 0.076032	Sterimol/B1: 3.24363	Sterimol/B2: 3.93412	Sterimol/B3: 4.60197
Sterimol/B4: 5.54935	Sterimol/L: 18.5276

Surface and Volume Properties
Accessible surface: 616.99	Positive charged surface: 337.03	Negative charged surface: 279.96	Volume: 325
Hydrophobic surface: 366.394	Hydrophilic surface: 250.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.