MMsINC Database Search


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MMsINC code: MMs01719624

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

O(C)c1cc2CCN(Cc2cc1OC)C(=O)COC(=O)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C22H22N2O5/c1-27-19-10-14-7-8-24(12-16(14)11-20(19)28-2)21(25)13-29-22(26)18-9-15-5-3-4-6-17(15)23-18/h3-6,9-11,23H,7-8,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5345 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -4.32854	SlogP: 3.19317	Reactive groups: 0

Topological Properties
Globularity: 0.0367196	Sterimol/B1: 2.17881	Sterimol/B2: 3.5092	Sterimol/B3: 5.71872
Sterimol/B4: 7.1799	Sterimol/L: 21.2931

Surface and Volume Properties
Accessible surface: 690.948	Positive charged surface: 474.637	Negative charged surface: 211.457	Volume: 370.75
Hydrophobic surface: 568.611	Hydrophilic surface: 122.337

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.