MMsINC Database Search


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MMsINC code: MMs01714943

Type: Neutral
Formula: C₂₂H₂₂FNO₆

SMILES:

Fc1ccccc1OCCOC(=O)c1cc(OC)c(OCc2c(noc2C)C)cc1

InChI:

InChI=1/C22H22FNO6/c1-14-17(15(2)30-24-14)13-29-20-9-8-16(12-21(20)26-3)22(25)28-11-10-27-19-7-5-4-6-18(19)23/h4-9,12H,10-11,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.244 kcal/mol

Physical Properties
Molecular Weight: 415.417 g/mol	logS: -5.0481	SlogP: 4.52034	Reactive groups: 0

Topological Properties
Globularity: 0.075212	Sterimol/B1: 2.1957	Sterimol/B2: 2.63399	Sterimol/B3: 7.09845
Sterimol/B4: 8.54278	Sterimol/L: 19.0753

Surface and Volume Properties
Accessible surface: 729.05	Positive charged surface: 448.702	Negative charged surface: 280.348	Volume: 382.375
Hydrophobic surface: 647.209	Hydrophilic surface: 81.841

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.