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MMsINC code: MMs03668311

Type: Neutral
Formula: C₁₈H₂₀N₂O₆

SMILES:

o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N/CC(O)=O)/CCCC1=O

InChI:

InChI=1/C18H20N2O6/c21-12-4-1-3-10(19-9-16(24)25)17(12)14(23)8-7-11-18-13(22)5-2-6-15(18)26-20-11/h17H,1-9H2,(H,24,25)/b19-10+/t17-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8553 kcal/mol

Physical Properties
Molecular Weight: 360.366 g/mol	logS: -1.78208	SlogP: 1.59004	Reactive groups: 1

Topological Properties
Globularity: 0.0566065	Sterimol/B1: 2.34677	Sterimol/B2: 4.98957	Sterimol/B3: 5.75904
Sterimol/B4: 6.02936	Sterimol/L: 15.8484

Surface and Volume Properties
Accessible surface: 596.918	Positive charged surface: 384.313	Negative charged surface: 212.606	Volume: 322.25
Hydrophobic surface: 392.272	Hydrophilic surface: 204.646

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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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Ions/Tautomers related molecules

MMs03668312
PUBCHEM-ZINC06303462