MMsINC Database Search


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MMsINC code: MMs01775544

Type: Neutral
Formula: C₂₂H₁₁F₅O₄

SMILES:

Fc1c(COc2cc(O)c3c(OC(=CC3=O)c3ccccc3)c2)c(F)c(F)c(F)c1F

InChI:

InChI=1/C22H11F5O4/c23-18-12(19(24)21(26)22(27)20(18)25)9-30-11-6-13(28)17-14(29)8-15(31-16(17)7-11)10-4-2-1-3-5-10/h1-8,28H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7434 kcal/mol

Physical Properties
Molecular Weight: 434.316 g/mol	logS: -7.47972	SlogP: 5.5493	Reactive groups: 1

Topological Properties
Globularity: 0.031261	Sterimol/B1: 3.13503	Sterimol/B2: 3.84745	Sterimol/B3: 3.92756
Sterimol/B4: 7.8921	Sterimol/L: 19.2841

Surface and Volume Properties
Accessible surface: 628.698	Positive charged surface: 289.902	Negative charged surface: 338.796	Volume: 340.25
Hydrophobic surface: 540.049	Hydrophilic surface: 88.649

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.