MMsINC Database Search


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MMsINC code: MMs02358575

Type: Ionized
Formula: C₆H₈N₂O₆-2

SMILES:

O=C([O-])C(N)(C([NH3+])C(=O)[O-])CC(=O)[O-]

InChI:

InChI=1/C6H10N2O6/c7-3(4(11)12)6(8,5(13)14)1-2(9)10/h3H,1,7-8H2,(H,9,10)(H,11,12)(H,13,14)/p-2/t3-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4156 kcal/mol

Physical Properties
Molecular Weight: 204.138 g/mol	logS: 0.40034	SlogP: -7.0658	Reactive groups: 0

Topological Properties
Globularity: 0.33663	Sterimol/B1: 2.41137	Sterimol/B2: 3.29109	Sterimol/B3: 4.23012
Sterimol/B4: 4.59819	Sterimol/L: 10.6431

Surface and Volume Properties
Accessible surface: 336.923	Positive charged surface: 147.026	Negative charged surface: 189.897	Volume: 152.375
Hydrophobic surface: 39.8053	Hydrophilic surface: 297.1177

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 6	Basic groups: 1
Chiral centers: 2

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:

MMs02358574
NCID-ZINC01737802