MMsINC Database Search


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MMsINC code: MMs02543373

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4592 kcal/mol

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

Topological Properties
Globularity: 0.067835	Sterimol/B1: 2.53795	Sterimol/B2: 2.78857	Sterimol/B3: 2.93777
Sterimol/B4: 5.08	Sterimol/L: 12.1538

Surface and Volume Properties
Accessible surface: 363.552	Positive charged surface: 273.541	Negative charged surface: 90.0113	Volume: 150.25
Hydrophobic surface: 163.768	Hydrophilic surface: 199.784

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.