MMsINC Database Search


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MMsINC code: MMs02848779

Type: Neutral
Formula: C₄H₈N₂O₄

SMILES:

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

InChI:

InChI=1/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7147 kcal/mol

Physical Properties
Molecular Weight: 148.118 g/mol	logS: 0.75839	SlogP: -1.7062	Reactive groups: 0

Topological Properties
Globularity: 0.0923577	Sterimol/B1: 2.57076	Sterimol/B2: 2.64355	Sterimol/B3: 3.18582
Sterimol/B4: 4.21619	Sterimol/L: 10.8801

Surface and Volume Properties
Accessible surface: 315.293	Positive charged surface: 194.22	Negative charged surface: 121.073	Volume: 120.75
Hydrophobic surface: 48.9057	Hydrophilic surface: 266.3873

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.