MMsINC Database Search


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MMsINC code: MMs02321631

Type: Neutral
Formula: C₅H₁₀N₂O₄

SMILES:

OC(=O)C(N)CC(N)C(O)=O

InChI:

InChI=1/C5H10N2O4/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,6-7H2,(H,8,9)(H,10,11)/t2-,3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9768 kcal/mol

Physical Properties
Molecular Weight: 162.145 g/mol	logS: 0.83329	SlogP: -1.7997	Reactive groups: 0

Topological Properties
Globularity: 0.257714	Sterimol/B1: 2.30856	Sterimol/B2: 3.44987	Sterimol/B3: 3.4506
Sterimol/B4: 3.65862	Sterimol/L: 10.0754

Surface and Volume Properties
Accessible surface: 331.494	Positive charged surface: 202.697	Negative charged surface: 128.797	Volume: 137.75
Hydrophobic surface: 44.1891	Hydrophilic surface: 287.3049

Pharmacophoric Properties
Hydrogen bond donors: 6	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: no related molecules available.