MMsINC Database Search


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MMsINC code: MMs00482588

Type: Neutral
Formula: C₆H₁₂N₂O₃

SMILES:

OC(=O)C(NC(=O)CCN)C

InChI:

InChI=1/C6H12N2O3/c1-4(6(10)11)8-5(9)2-3-7/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)=9.94261 kcal/mol

Physical Properties
Molecular Weight: 160.173 g/mol	logS: 0.34056	SlogP: -1.0755	Reactive groups: 0

Topological Properties
Globularity: 0.0686937	Sterimol/B1: 2.22618	Sterimol/B2: 2.53184	Sterimol/B3: 3.50633
Sterimol/B4: 5.10061	Sterimol/L: 12.5887

Surface and Volume Properties
Accessible surface: 365.028	Positive charged surface: 261.061	Negative charged surface: 103.967	Volume: 150.875
Hydrophobic surface: 144.349	Hydrophilic surface: 220.679

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.