MMsINC Database Search


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MMsINC code: MMs01941317

Type: Neutral
Formula: C₂₂H₂₂FNO₅

SMILES:

Fc1cc(ccc1)CCNC(=O)CC=1C(Oc2c(ccc(OC)c2OC)C=1C)=O

InChI:

InChI=1/C22H22FNO5/c1-13-16-7-8-18(27-2)21(28-3)20(16)29-22(26)17(13)12-19(25)24-10-9-14-5-4-6-15(23)11-14/h4-8,11H,9-10,12H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.457 kcal/mol

Physical Properties
Molecular Weight: 399.418 g/mol	logS: -5.39059	SlogP: 3.28437	Reactive groups: 0

Topological Properties
Globularity: 0.0646005	Sterimol/B1: 2.3623	Sterimol/B2: 2.4185	Sterimol/B3: 5.8427
Sterimol/B4: 6.94941	Sterimol/L: 20.3548

Surface and Volume Properties
Accessible surface: 679.892	Positive charged surface: 454.772	Negative charged surface: 225.12	Volume: 372.75
Hydrophobic surface: 577.657	Hydrophilic surface: 102.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.