MMsINC Database Search


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MMsINC code: MMs03201302

Type: Ionized
Formula: C₅H₉N₂O₄-

SMILES:

O=C(N)CCC(NO)C(=O)[O-]

InChI:

InChI=1/C5H10N2O4/c6-4(8)2-1-3(7-11)5(9)10/h3,7,11H,1-2H2,(H2,6,8)(H,9,10)/p-1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7712 kcal/mol

Physical Properties
Molecular Weight: 161.137 g/mol	logS: 0.29617	SlogP: -2.6508	Reactive groups: 0

Topological Properties
Globularity: 0.12969	Sterimol/B1: 2.81542	Sterimol/B2: 3.14892	Sterimol/B3: 3.32827
Sterimol/B4: 3.97745	Sterimol/L: 10.704

Surface and Volume Properties
Accessible surface: 328.872	Positive charged surface: 178.756	Negative charged surface: 150.116	Volume: 134.5
Hydrophobic surface: 70.9751	Hydrophilic surface: 257.8969

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03201301
PUBCHEM-ZINC05112886