MMsINC Database Search


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MMsINC code: MMs00708280

Type: Ionized
Formula: C₁₇H₂₃N₂O₄-

SMILES:

O=C([O-])c1cc(NC(=O)CCCC)c(NC(=O)CCCC)cc1

InChI:

InChI=1/C17H24N2O4/c1-3-5-7-15(20)18-13-10-9-12(17(22)23)11-14(13)19-16(21)8-6-4-2/h9-11H,3-8H2,1-2H3,(H,18,20)(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)=39.0356 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -4.49805	SlogP: 2.3075	Reactive groups: 0

Topological Properties
Globularity: 0.0191152	Sterimol/B1: 2.75694	Sterimol/B2: 2.77327	Sterimol/B3: 3.26748
Sterimol/B4: 11.129	Sterimol/L: 17.1007

Surface and Volume Properties
Accessible surface: 635.32	Positive charged surface: 410.263	Negative charged surface: 225.058	Volume: 320.625
Hydrophobic surface: 422.518	Hydrophilic surface: 212.802

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00708279
CHEMBRIDGE-ZINC02362862