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MMsINC code: MMs02823482

Type: Ionized
Formula: C₁₆H₂₀N₂O₅-2

SMILES:

O=C(Nc1ccc(cc1)CCCC)CN(CC(=O)[O-])CC(=O)[O-]

InChI:

InChI=1/C16H22N2O5/c1-2-3-4-12-5-7-13(8-6-12)17-14(19)9-18(10-15(20)21)11-16(22)23/h5-8H,2-4,9-11H2,1H3,(H,17,19)(H,20,21)(H,22,23)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.656 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -4.01702	SlogP: -1.23053	Reactive groups: 0

Topological Properties
Globularity: 0.0389172	Sterimol/B1: 2.37177	Sterimol/B2: 3.53752	Sterimol/B3: 4.46286
Sterimol/B4: 5.26678	Sterimol/L: 19.0662

Surface and Volume Properties
Accessible surface: 576.199	Positive charged surface: 337.262	Negative charged surface: 238.937	Volume: 304.625
Hydrophobic surface: 369.977	Hydrophilic surface: 206.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 0

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:

MMs02823481
PUBCHEM-ZINC01844982