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MMsINC code: MMs03208583

Type: Ionized
Formula: C₁₉H₃₃N₂O₄-

SMILES:

O=C1NCC(N1CCC(O)C1CCCCC1)CCCCCCC(=O)[O-]

InChI:

InChI=1/C19H34N2O4/c22-17(15-8-4-3-5-9-15)12-13-21-16(14-20-19(21)25)10-6-1-2-7-11-18(23)24/h15-17,22H,1-14H2,(H,20,25)(H,23,24)/p-1/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.0285 kcal/mol

Physical Properties
Molecular Weight: 353.483 g/mol	logS: -3.59474	SlogP: 1.802	Reactive groups: 0

Topological Properties
Globularity: 0.0641104	Sterimol/B1: 2.7593	Sterimol/B2: 3.10648	Sterimol/B3: 4.52356
Sterimol/B4: 9.66926	Sterimol/L: 19.2521

Surface and Volume Properties
Accessible surface: 682.456	Positive charged surface: 516.265	Negative charged surface: 166.191	Volume: 365.875
Hydrophobic surface: 473.808	Hydrophilic surface: 208.648

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03208582
PUBCHEM-ZINC05133663