MMsINC Database Search


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MMsINC code: MMs01611969

Type: Neutral
Formula: C₂₂H₂₀FNO₆

SMILES:

Fc1cc(ccc1OC)C(=O)COC(=O)c1ccc(OCc2c(noc2C)C)cc1

InChI:

InChI=1/C22H20FNO6/c1-13-18(14(2)30-24-13)11-28-17-7-4-15(5-8-17)22(26)29-12-20(25)16-6-9-21(27-3)19(23)10-16/h4-10H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.525 kcal/mol

Physical Properties
Molecular Weight: 413.401 g/mol	logS: -5.30263	SlogP: 4.32424	Reactive groups: 0

Topological Properties
Globularity: 0.0375193	Sterimol/B1: 2.06953	Sterimol/B2: 3.07991	Sterimol/B3: 5.76006
Sterimol/B4: 7.16244	Sterimol/L: 23.4093

Surface and Volume Properties
Accessible surface: 707.123	Positive charged surface: 402.117	Negative charged surface: 305.006	Volume: 373.125
Hydrophobic surface: 588.333	Hydrophilic surface: 118.79

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.