MMsINC Database Search


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MMsINC code: MMs00009330

Type: Neutral
Formula: C₆H₁₂N₂O₃

SMILES:

OC(=O)C(NC(=O)C(N)C)C

InChI:

InChI=1/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6715 kcal/mol

Physical Properties
Molecular Weight: 160.173 g/mol	logS: -0.10473	SlogP: -1.0771	Reactive groups: 0

Topological Properties
Globularity: 0.134274	Sterimol/B1: 2.13887	Sterimol/B2: 3.19231	Sterimol/B3: 4.0571
Sterimol/B4: 4.12734	Sterimol/L: 11.3368

Surface and Volume Properties
Accessible surface: 354.086	Positive charged surface: 232.373	Negative charged surface: 121.713	Volume: 151.125
Hydrophobic surface: 127.026	Hydrophilic surface: 227.06

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.