MMsINC Database Search


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MMsINC code: MMs03033717

Type: Neutral
Formula: C₅H₁₀N₂O₄

SMILES:

OC(=O)C(N)CCC[N+](=O)[O-]

InChI:

InChI=1/C5H10N2O4/c6-4(5(8)9)2-1-3-7(10)11/h4H,1-3,6H2,(H,8,9)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7377 kcal/mol

Physical Properties
Molecular Weight: 162.145 g/mol	logS: -0.44199	SlogP: -0.5448	Reactive groups: 1

Topological Properties
Globularity: 0.108161	Sterimol/B1: 2.88524	Sterimol/B2: 3.20764	Sterimol/B3: 3.42321
Sterimol/B4: 3.56303	Sterimol/L: 11.4912

Surface and Volume Properties
Accessible surface: 344.937	Positive charged surface: 197.538	Negative charged surface: 147.399	Volume: 137.25
Hydrophobic surface: 112.161	Hydrophilic surface: 232.776

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.