MMsINC Database Search


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MMsINC code: MMs02193213

Type: Neutral
Formula: C₂₀H₁₇F₃O₄

SMILES:

FC(F)(F)C=1Oc2c(cc(CC)c(O)c2)C(=O)C=1Oc1ccc(cc1)CC

InChI:

InChI=1/C20H17F3O4/c1-3-11-5-7-13(8-6-11)26-18-17(25)14-9-12(4-2)15(24)10-16(14)27-19(18)20(21,22)23/h5-10,24H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9541 kcal/mol

Physical Properties
Molecular Weight: 378.346 g/mol	logS: -6.9852	SlogP: 5.36484	Reactive groups: 1

Topological Properties
Globularity: 0.081631	Sterimol/B1: 2.30599	Sterimol/B2: 3.51631	Sterimol/B3: 5.50358
Sterimol/B4: 6.9778	Sterimol/L: 16.4778

Surface and Volume Properties
Accessible surface: 601.244	Positive charged surface: 318.151	Negative charged surface: 283.093	Volume: 324.125
Hydrophobic surface: 393.354	Hydrophilic surface: 207.89

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.