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MMsINC code: MMs03669224

Type: Neutral
Formula: C₂₂H₂₈N₂O₆

SMILES:

o1nc(c2c1CC(CC2=O)(C)C)CC\C(=N/CC(O)=O)\C1C(=O)CC(CC1=O)(C)C

InChI:

InChI=1/C22H28N2O6/c1-21(2)7-14(25)19(15(26)8-21)12(23-11-18(28)29)5-6-13-20-16(27)9-22(3,4)10-17(20)30-24-13/h19H,5-11H2,1-4H3,(H,28,29)/b23-12+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.441 kcal/mol

Physical Properties
Molecular Weight: 416.474 g/mol	logS: -3.84296	SlogP: 2.86224	Reactive groups: 0

Topological Properties
Globularity: 0.0642978	Sterimol/B1: 3.12742	Sterimol/B2: 3.46414	Sterimol/B3: 3.74897
Sterimol/B4: 9.59929	Sterimol/L: 16.9275

Surface and Volume Properties
Accessible surface: 655.341	Positive charged surface: 412.196	Negative charged surface: 243.145	Volume: 389.5
Hydrophobic surface: 401.793	Hydrophilic surface: 253.548

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

MMs03669225
PUBCHEM-ZINC06308524