MMsINC Database Search


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MMsINC code: MMs02546223

Type: Neutral
Formula: C₆H₁₂N₂O₃

SMILES:

O(C(=O)C(N)CCC(=O)N)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2175 kcal/mol

Physical Properties
Molecular Weight: 160.173 g/mol	logS: -0.05232	SlogP: -1.2478	Reactive groups: 0

Topological Properties
Globularity: 0.0678509	Sterimol/B1: 2.37175	Sterimol/B2: 2.76833	Sterimol/B3: 2.94151
Sterimol/B4: 5.17941	Sterimol/L: 12.1887

Surface and Volume Properties
Accessible surface: 366.86	Positive charged surface: 283.497	Negative charged surface: 83.3636	Volume: 148.875
Hydrophobic surface: 168.943	Hydrophilic surface: 197.917

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.