MMsINC Database Search


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MMsINC code: MMs03918823

Type: Neutral
Formula: C₁₀H₁₉N₃O₅

SMILES:

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

InChI:

InChI=1/C10H19N3O5/c11-4-2-1-3-7(10(17)18)13-9(16)6(12)5-8(14)15/h6-7H,1-5,11-12H2,(H,13,16)(H,14,15)(H,17,18)/t6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2674 kcal/mol

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

Topological Properties
Globularity: 0.0621851	Sterimol/B1: 2.91014	Sterimol/B2: 3.14545	Sterimol/B3: 5.56669
Sterimol/B4: 6.45389	Sterimol/L: 13.3154

Surface and Volume Properties
Accessible surface: 505.7	Positive charged surface: 356.629	Negative charged surface: 149.071	Volume: 238.125
Hydrophobic surface: 172.859	Hydrophilic surface: 332.841

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.