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MMsINC code: MMs00785557

Type: Neutral
Formula: C₂₂H₂₄N₂O₅

SMILES:

o1c(ccc1C)C1N(CCN2CCOCC2)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C22H24N2O5/c1-15-7-8-17(29-15)19-18(20(25)16-5-3-2-4-6-16)21(26)22(27)24(19)10-9-23-11-13-28-14-12-23/h2-8,19,26H,9-14H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6452 kcal/mol

Physical Properties
Molecular Weight: 396.443 g/mol	logS: -4.11693	SlogP: 2.59402	Reactive groups: 1

Topological Properties
Globularity: 0.192287	Sterimol/B1: 2.05075	Sterimol/B2: 3.78187	Sterimol/B3: 6.16471
Sterimol/B4: 10.6748	Sterimol/L: 15.9721

Surface and Volume Properties
Accessible surface: 676.057	Positive charged surface: 446.601	Negative charged surface: 229.456	Volume: 376.625
Hydrophobic surface: 549.065	Hydrophilic surface: 126.992

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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