MMsINC Database Search


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MMsINC code: MMs03131905

Type: Neutral
Formula: C₆H₁₂N₂O₃

SMILES:

OC(=O)C(N)CCCC(=O)N

InChI:

InChI=1/C6H12N2O3/c7-4(6(10)11)2-1-3-5(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)=17.5137 kcal/mol

Physical Properties
Molecular Weight: 160.173 g/mol	logS: 0.15824	SlogP: -0.9461	Reactive groups: 0

Topological Properties
Globularity: 0.0745484	Sterimol/B1: 2.61525	Sterimol/B2: 3.11495	Sterimol/B3: 3.46253
Sterimol/B4: 3.47693	Sterimol/L: 12.0828

Surface and Volume Properties
Accessible surface: 351.017	Positive charged surface: 239.88	Negative charged surface: 111.137	Volume: 150
Hydrophobic surface: 99.6525	Hydrophilic surface: 251.3645

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.