MMsINC Database Search


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MMsINC code: MMs02358579

Type: Ionized
Formula: C₆H₉N₂O₆-

SMILES:

OC(=O)CC(N)(C([NH3+])C(=O)[O-])C(=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-1/t3-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.9949 kcal/mol

Physical Properties
Molecular Weight: 205.146 g/mol	logS: 0.66079	SlogP: -5.7311	Reactive groups: 0

Topological Properties
Globularity: 0.238345	Sterimol/B1: 2.63437	Sterimol/B2: 3.59421	Sterimol/B3: 3.99826
Sterimol/B4: 4.79079	Sterimol/L: 10.2962

Surface and Volume Properties
Accessible surface: 340.535	Positive charged surface: 173.012	Negative charged surface: 167.523	Volume: 157.25
Hydrophobic surface: 40.9169	Hydrophilic surface: 299.6181

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 4	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:

MMs02358578
NCID-ZINC01737806