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MMsINC code: MMs03201262

Type: Neutral
Formula: C₆H₁₀N₂O₅

SMILES:

OC(=O)C(N)C(CC=O)C(=O)NO

InChI:

InChI=1/C6H10N2O5/c7-4(6(11)12)3(1-2-9)5(10)8-13/h2-4,13H,1,7H2,(H,8,10)(H,11,12)/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4222 kcal/mol

Physical Properties
Molecular Weight: 190.155 g/mol	logS: 0.96936	SlogP: -1.8911	Reactive groups: 1

Topological Properties
Globularity: 0.209818	Sterimol/B1: 2.49741	Sterimol/B2: 2.84544	Sterimol/B3: 4.03106
Sterimol/B4: 4.94507	Sterimol/L: 10.7025

Surface and Volume Properties
Accessible surface: 351.987	Positive charged surface: 209.246	Negative charged surface: 142.741	Volume: 155.625
Hydrophobic surface: 67.6299	Hydrophilic surface: 284.3571

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03201263
PUBCHEM-ZINC05112849