MMsINC Database Search


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MMsINC code: MMs03521243

Type: Neutral
Formula: C₆H₁₂N₂O₃

SMILES:

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

InChI:

InChI=1/C6H12N2O3/c1-8-4(6(10)11)2-3-5(7)9/h4,8H,2-3H2,1H3,(H2,7,9)(H,10,11)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6954 kcal/mol

Physical Properties
Molecular Weight: 160.173 g/mol	logS: 0.28443	SlogP: -1.0755	Reactive groups: 0

Topological Properties
Globularity: 0.0744028	Sterimol/B1: 2.35648	Sterimol/B2: 2.73727	Sterimol/B3: 2.7561
Sterimol/B4: 6.24141	Sterimol/L: 10.7994

Surface and Volume Properties
Accessible surface: 354.315	Positive charged surface: 260.08	Negative charged surface: 94.2351	Volume: 150.375
Hydrophobic surface: 141.426	Hydrophilic surface: 212.889

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.