MMsINC Database Search


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MMsINC code: MMs00484078

Type: Neutral
Formula: C₁₀H₁₉N₃O₅

SMILES:

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

InChI:

InChI=1/C10H19N3O5/c11-4-2-1-3-7(10(17)18)13-8(14)5-6(12)9(15)16/h6-7H,1-5,11-12H2,(H,13,14)(H,15,16)(H,17,18)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2393 kcal/mol

Physical Properties
Molecular Weight: 261.278 g/mol	logS: 0.37526	SlogP: -1.5132	Reactive groups: 0

Topological Properties
Globularity: 0.0714021	Sterimol/B1: 3.19782	Sterimol/B2: 3.49227	Sterimol/B3: 4.27303
Sterimol/B4: 6.37096	Sterimol/L: 15.1165

Surface and Volume Properties
Accessible surface: 508.564	Positive charged surface: 359.272	Negative charged surface: 149.292	Volume: 240.75
Hydrophobic surface: 182.557	Hydrophilic surface: 326.007

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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.