MMsINC Database Search


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MMsINC code: MMs02616449

Type: Neutral
Formula: C₆H₁₂N₂O₃

SMILES:

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

InChI:

InChI=1/C6H12N2O3/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H2,8,9)(H,10,11)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.06448 kcal/mol

Physical Properties
Molecular Weight: 160.173 g/mol	logS: 0.47809	SlogP: -0.9461	Reactive groups: 0

Topological Properties
Globularity: 0.0693159	Sterimol/B1: 2.78824	Sterimol/B2: 2.86658	Sterimol/B3: 2.92485
Sterimol/B4: 3.97649	Sterimol/L: 12.8296

Surface and Volume Properties
Accessible surface: 353.466	Positive charged surface: 246.037	Negative charged surface: 107.429	Volume: 147.5
Hydrophobic surface: 105.441	Hydrophilic surface: 248.025

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.