MMsINC Database Search


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MMsINC code: MMs02886558

Type: Neutral
Formula: C₅H₁₀N₂O₃

SMILES:

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

InChI:

InChI=1/C5H10N2O3/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.47326 kcal/mol

Physical Properties
Molecular Weight: 146.146 g/mol	logS: 0.67986	SlogP: -1.3362	Reactive groups: 0

Topological Properties
Globularity: 0.0856757	Sterimol/B1: 2.5868	Sterimol/B2: 2.82382	Sterimol/B3: 2.84126
Sterimol/B4: 3.95686	Sterimol/L: 11.537

Surface and Volume Properties
Accessible surface: 325.06	Positive charged surface: 223.97	Negative charged surface: 101.09	Volume: 130.375
Hydrophobic surface: 83.1249	Hydrophilic surface: 241.9351

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.