MMsINC Database Search


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MMsINC code: MMs01545813

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

o1nc(C)c(COc2cc(ccc2)C(OCC(=O)Nc2cc(ccc2)C)=O)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.143 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -5.32837	SlogP: 4.24076	Reactive groups: 0

Topological Properties
Globularity: 0.0352701	Sterimol/B1: 3.34722	Sterimol/B2: 3.62149	Sterimol/B3: 4.71705
Sterimol/B4: 5.46964	Sterimol/L: 22.6738

Surface and Volume Properties
Accessible surface: 714.173	Positive charged surface: 411.296	Negative charged surface: 302.877	Volume: 376.75
Hydrophobic surface: 594.047	Hydrophilic surface: 120.126

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.