MMsINC Database Search


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MMsINC code: MMs01598506

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

O(CC)c1ccc(cc1)C(=O)NCC(OCC(=O)c1c2c([nH]c1C)cccc2)=O

InChI:

InChI=1/C22H22N2O5/c1-3-28-16-10-8-15(9-11-16)22(27)23-12-20(26)29-13-19(25)21-14(2)24-18-7-5-4-6-17(18)21/h4-11,24H,3,12-13H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8685 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -5.01931	SlogP: 3.03092	Reactive groups: 1

Topological Properties
Globularity: 0.0520925	Sterimol/B1: 2.48345	Sterimol/B2: 4.01732	Sterimol/B3: 5.48278
Sterimol/B4: 7.15832	Sterimol/L: 21.8579

Surface and Volume Properties
Accessible surface: 717.758	Positive charged surface: 422.045	Negative charged surface: 290.974	Volume: 372.625
Hydrophobic surface: 537.614	Hydrophilic surface: 180.144

Pharmacophoric Properties
Hydrogen bond donors: 2	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.