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MMsINC code: MMs00449859

Type: Ionized
Formula: C₉H₁₂N₂O₆-2

SMILES:

O=C(NC(CCC(=O)[O-])C(=O)[O-])CNC(=O)C

InChI:

InChI=1/C9H14N2O6/c1-5(12)10-4-7(13)11-6(9(16)17)2-3-8(14)15/h6H,2-4H2,1H3,(H,10,12)(H,11,13)(H,14,15)(H,16,17)/p-2/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1842 kcal/mol

Physical Properties
Molecular Weight: 244.203 g/mol	logS: -0.53931	SlogP: -4.1127	Reactive groups: 0

Topological Properties
Globularity: 0.0653272	Sterimol/B1: 2.89318	Sterimol/B2: 3.51493	Sterimol/B3: 4.71109
Sterimol/B4: 5.72704	Sterimol/L: 13.0534

Surface and Volume Properties
Accessible surface: 458.629	Positive charged surface: 239.513	Negative charged surface: 219.116	Volume: 208.875
Hydrophobic surface: 183.37	Hydrophilic surface: 275.259

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	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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Parent related molecule:

MMs00449858
AURORAFEINCHEMIE-ZINC02099779