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MMsINC code: MMs03668300

Type: Neutral
Formula: C₂₂H₂₈N₂O₆

SMILES:

o1nc(c2c1CCCC2=O)CC\C(=N/CCCCCC(O)=O)\C1C(=O)CCCC1=O

InChI:

InChI=1/C22H28N2O6/c25-16-6-4-7-17(26)21(16)14(23-13-3-1-2-10-20(28)29)11-12-15-22-18(27)8-5-9-19(22)30-24-15/h21H,1-13H2,(H,28,29)/b23-14+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8535 kcal/mol

Physical Properties
Molecular Weight: 416.474 g/mol	logS: -2.26931	SlogP: 3.15044	Reactive groups: 0

Topological Properties
Globularity: 0.0708066	Sterimol/B1: 2.7915	Sterimol/B2: 3.47227	Sterimol/B3: 3.6739
Sterimol/B4: 12.1665	Sterimol/L: 16.951

Surface and Volume Properties
Accessible surface: 701.916	Positive charged surface: 473.882	Negative charged surface: 228.034	Volume: 390.75
Hydrophobic surface: 495.678	Hydrophilic surface: 206.238

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

MMs03668301
PUBCHEM-ZINC06303445