MMsINC Database Search


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MMsINC code: MMs01234085

Type: Ionized
Formula: C₂₀H₂₁FNO₄+

SMILES:

Fc1ccccc1OC=1C(=O)c2c(OC=1C)c(C)c(O)c(c2)C[NH+](C)C

InChI:

InChI=1/C20H20FNO4/c1-11-17(23)13(10-22(3)4)9-14-18(24)20(12(2)25-19(11)14)26-16-8-6-5-7-15(16)21/h5-9,23H,10H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2903 kcal/mol

Physical Properties
Molecular Weight: 358.389 g/mol	logS: -4.54725	SlogP: 2.63622	Reactive groups: 1

Topological Properties
Globularity: 0.0774726	Sterimol/B1: 2.16047	Sterimol/B2: 3.68105	Sterimol/B3: 4.50564
Sterimol/B4: 8.22623	Sterimol/L: 15.9316

Surface and Volume Properties
Accessible surface: 612.089	Positive charged surface: 423.613	Negative charged surface: 188.476	Volume: 337.625
Hydrophobic surface: 518.058	Hydrophilic surface: 94.031

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01234084
ENAMINE-ZINC00624127