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MMsINC code: MMs01874569

Type: Ionized
Formula: C₁₈H₂₅N₂O₅-

SMILES:

O(CC(C)C)c1ccc(cc1)C(=O)NCCC(=O)NCCCC(=O)[O-]

InChI:

InChI=1/C18H26N2O5/c1-13(2)12-25-15-7-5-14(6-8-15)18(24)20-11-9-16(21)19-10-3-4-17(22)23/h5-8,13H,3-4,9-12H2,1-2H3,(H,19,21)(H,20,24)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8443 kcal/mol

Physical Properties
Molecular Weight: 349.407 g/mol	logS: -2.70661	SlogP: 0.4876	Reactive groups: 0

Topological Properties
Globularity: 0.0200655	Sterimol/B1: 2.81099	Sterimol/B2: 3.04766	Sterimol/B3: 3.80926
Sterimol/B4: 7.08782	Sterimol/L: 22.3813

Surface and Volume Properties
Accessible surface: 686.236	Positive charged surface: 454.231	Negative charged surface: 232.005	Volume: 343.875
Hydrophobic surface: 451.982	Hydrophilic surface: 234.254

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01874568
IBS-ZINC04024408