MMsINC Database Search


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MMsINC code: MMs02177625

Type: Ionized
Formula: C₁₃H₁₇N₂O₆-

SMILES:

O=C1N(C)C(=O)N(C)C(C)=C1C(CC(=O)[O-])C(OCC)=O

InChI:

InChI=1/C13H18N2O6/c1-5-21-12(19)8(6-9(16)17)10-7(2)14(3)13(20)15(4)11(10)18/h8H,5-6H2,1-4H3,(H,16,17)/p-1/t8-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.28778 kcal/mol

Physical Properties
Molecular Weight: 297.287 g/mol	logS: -1.14689	SlogP: -0.8965	Reactive groups: 0

Topological Properties
Globularity: 0.115974	Sterimol/B1: 3.46228	Sterimol/B2: 4.44272	Sterimol/B3: 4.52893
Sterimol/B4: 5.73043	Sterimol/L: 13.9278

Surface and Volume Properties
Accessible surface: 509.68	Positive charged surface: 340.003	Negative charged surface: 169.678	Volume: 268.875
Hydrophobic surface: 323.859	Hydrophilic surface: 185.821

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02177624
MDPI-ZINC03844362