MMsINC Database Search


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MMsINC code: MMs02101008

Type: Neutral
Formula: C₂₁H₁₈F₆O₂

SMILES:

FC(F)(F)c1cc(ccc1)CC(Cc1cc(ccc1)C(F)(F)F)(C(=O)C)C(=O)C

InChI:

InChI=1/C21H18F6O2/c1-13(28)19(14(2)29,11-15-5-3-7-17(9-15)20(22,23)24)12-16-6-4-8-18(10-16)21(25,26)27/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.785 kcal/mol

Physical Properties
Molecular Weight: 416.361 g/mol	logS: -5.67084	SlogP: 6.29674	Reactive groups: 0

Topological Properties
Globularity: 0.11009	Sterimol/B1: 2.2215	Sterimol/B2: 3.23807	Sterimol/B3: 3.66905
Sterimol/B4: 7.20304	Sterimol/L: 15.555

Surface and Volume Properties
Accessible surface: 567.019	Positive charged surface: 196.432	Negative charged surface: 370.587	Volume: 342.75
Hydrophobic surface: 335.008	Hydrophilic surface: 232.011

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.