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MMsINC code: MMs03669111

Type: Neutral
Formula: C₂₁H₂₆N₂O₆

SMILES:

o1nc(c2c1CCCC2=O)CC\C(=N/CCC(O)=O)\C1C(=O)CC(CC1=O)(C)C

InChI:

InChI=1/C21H26N2O6/c1-21(2)10-15(25)19(16(26)11-21)12(22-9-8-18(27)28)6-7-13-20-14(24)4-3-5-17(20)29-23-13/h19H,3-11H2,1-2H3,(H,27,28)/b22-12+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0676 kcal/mol

Physical Properties
Molecular Weight: 402.447 g/mol	logS: -2.69444	SlogP: 2.61624	Reactive groups: 0

Topological Properties
Globularity: 0.0796506	Sterimol/B1: 3.37223	Sterimol/B2: 3.52702	Sterimol/B3: 4.66015
Sterimol/B4: 8.4666	Sterimol/L: 16.4184

Surface and Volume Properties
Accessible surface: 628.101	Positive charged surface: 392.864	Negative charged surface: 235.237	Volume: 369.625
Hydrophobic surface: 400.461	Hydrophilic surface: 227.64

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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

MMs03669113
PUBCHEM-ZINC06308267