MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00009329

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1001 kcal/mol

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

Topological Properties
Globularity: 0.158584	Sterimol/B1: 2.22292	Sterimol/B2: 3.0113	Sterimol/B3: 4.02492
Sterimol/B4: 4.10449	Sterimol/L: 11.3202

Surface and Volume Properties
Accessible surface: 354.132	Positive charged surface: 235.52	Negative charged surface: 118.612	Volume: 150
Hydrophobic surface: 128.807	Hydrophilic surface: 225.325

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.