MMsINC Database Search


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MMsINC code: MMs02812946

Type: Neutral
Formula: C₆H₁₂N₂O₃

SMILES:

OC(=O)C(N)CCC(=O)NC

InChI:

InChI=1/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5081 kcal/mol

Physical Properties
Molecular Weight: 160.173 g/mol	logS: 0.466	SlogP: -1.0755	Reactive groups: 0

Topological Properties
Globularity: 0.0670132	Sterimol/B1: 2.65098	Sterimol/B2: 3.11566	Sterimol/B3: 3.12473
Sterimol/B4: 3.97434	Sterimol/L: 12.1196

Surface and Volume Properties
Accessible surface: 360.179	Positive charged surface: 273.797	Negative charged surface: 86.382	Volume: 151
Hydrophobic surface: 161.282	Hydrophilic surface: 198.897

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.