MMsINC Database Search


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MMsINC code: MMs00683419

Type: Neutral
Formula: C₂₂H₂₂FNO₅

SMILES:

Fc1ccccc1OCC(Oc1cc2c(n(CC)c(C)c2C(OCC)=O)cc1)=O

InChI:

InChI=1/C22H22FNO5/c1-4-24-14(3)21(22(26)27-5-2)16-12-15(10-11-18(16)24)29-20(25)13-28-19-9-7-6-8-17(19)23/h6-12H,4-5,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.948 kcal/mol

Physical Properties
Molecular Weight: 399.418 g/mol	logS: -5.40419	SlogP: 4.53622	Reactive groups: 0

Topological Properties
Globularity: 0.0557722	Sterimol/B1: 2.52001	Sterimol/B2: 2.80878	Sterimol/B3: 5.05309
Sterimol/B4: 10.3243	Sterimol/L: 18.8446

Surface and Volume Properties
Accessible surface: 712.365	Positive charged surface: 416.518	Negative charged surface: 290.39	Volume: 375.5
Hydrophobic surface: 585.603	Hydrophilic surface: 126.762

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.