MMsINC Database Search


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MMsINC code: MMs03795813

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.01257 kcal/mol

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

Topological Properties
Globularity: 0.0680883	Sterimol/B1: 2.74288	Sterimol/B2: 2.87278	Sterimol/B3: 2.91034
Sterimol/B4: 3.94417	Sterimol/L: 12.8331

Surface and Volume Properties
Accessible surface: 352.932	Positive charged surface: 247.003	Negative charged surface: 105.93	Volume: 147.125
Hydrophobic surface: 106.834	Hydrophilic surface: 246.098

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.