MMsINC Database Search


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MMsINC code: MMs02894659

Type: Ionized
Formula: C₈H₁₃N₂O₄-

SMILES:

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

InChI:

InChI=1/C8H14N2O4/c1-4(9-6(3)11)7(12)10-5(2)8(13)14/h4-5H,1-3H3,(H,9,11)(H,10,12)(H,13,14)/p-1/t4-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6987 kcal/mol

Physical Properties
Molecular Weight: 201.202 g/mol	logS: -0.85375	SlogP: -2.2344	Reactive groups: 0

Topological Properties
Globularity: 0.0649605	Sterimol/B1: 2.0923	Sterimol/B2: 2.57682	Sterimol/B3: 3.53091
Sterimol/B4: 5.75728	Sterimol/L: 13.5528

Surface and Volume Properties
Accessible surface: 415.48	Positive charged surface: 237.95	Negative charged surface: 177.53	Volume: 185.625
Hydrophobic surface: 211.855	Hydrophilic surface: 203.625

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

MMs02894658
PUBCHEM-ZINC02530715