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MMsINC code: MMs03669245

Type: Neutral
Formula: C₂₀H₂₄N₂O₆

SMILES:

o1nc(c2c1CC(CC2=O)(C)C)CC\C(=N/CC(O)=O)\C1C(=O)CCCC1=O

InChI:

InChI=1/C20H24N2O6/c1-20(2)8-15(25)19-12(22-28-16(19)9-20)7-6-11(21-10-17(26)27)18-13(23)4-3-5-14(18)24/h18H,3-10H2,1-2H3,(H,26,27)/b21-11+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3175 kcal/mol

Physical Properties
Molecular Weight: 388.42 g/mol	logS: -2.81252	SlogP: 2.22614	Reactive groups: 0

Topological Properties
Globularity: 0.0682708	Sterimol/B1: 3.41239	Sterimol/B2: 3.79343	Sterimol/B3: 3.98654
Sterimol/B4: 8.31066	Sterimol/L: 15.9402

Surface and Volume Properties
Accessible surface: 622.092	Positive charged surface: 392.335	Negative charged surface: 229.757	Volume: 354.625
Hydrophobic surface: 394.306	Hydrophilic surface: 227.786

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

MMs03669247
PUBCHEM-ZINC06308546