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MMsINC code: MMs03478287

Type: Tautomer
Formula: C₂₂H₂₂N₂O₆

SMILES:

OC1=C(C(=O)c2ccncc2)C(N(CCCOC)C1=O)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C22H22N2O6/c1-29-13-3-12-24-18(14-4-6-16(7-5-14)22(28)30-2)17(20(26)21(24)27)19(25)15-8-10-23-11-9-15/h4-11,18,26H,3,12-13H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7876 kcal/mol

Physical Properties
Molecular Weight: 410.426 g/mol	logS: -3.3306	SlogP: 2.5785	Reactive groups: 1

Topological Properties
Globularity: 0.227307	Sterimol/B1: 2.56424	Sterimol/B2: 2.94746	Sterimol/B3: 7.10049
Sterimol/B4: 11.0731	Sterimol/L: 16.606

Surface and Volume Properties
Accessible surface: 698.539	Positive charged surface: 501.195	Negative charged surface: 197.344	Volume: 383.125
Hydrophobic surface: 526.157	Hydrophilic surface: 172.382

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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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Parent related molecule:

MMs03478286
PUBCHEM-ZINC05986132