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MMsINC code: MMs03638818

Type: Ionized
Formula: C₁₈H₂₅N₂O₄-

SMILES:

O=C(Nc1ccc(cc1)CC[N+]1([O-])CCCCC1)CCCC(=O)[O-]

InChI:

InChI=1/C18H26N2O4/c21-17(5-4-6-18(22)23)19-16-9-7-15(8-10-16)11-14-20(24)12-2-1-3-13-20/h7-10H,1-6,11-14H2,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5661 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -2.82923	SlogP: 1.58627	Reactive groups: 0

Topological Properties
Globularity: 0.034911	Sterimol/B1: 2.39544	Sterimol/B2: 3.46884	Sterimol/B3: 4.87619
Sterimol/B4: 4.96609	Sterimol/L: 22.0204

Surface and Volume Properties
Accessible surface: 625.703	Positive charged surface: 415.508	Negative charged surface: 210.195	Volume: 331.75
Hydrophobic surface: 463.44	Hydrophilic surface: 162.263

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03638817
PUBCHEM-ZINC06251339