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MMsINC code: MMs00013350

Type: Ionized
Formula: C₁₇H₂₅N₂O₄-

SMILES:

O(C(C)(C)C)C(=O)NN(Cc1ccccc1)C(C(C)C)C(=O)[O-]

InChI:

InChI=1/C17H26N2O4/c1-12(2)14(15(20)21)19(11-13-9-7-6-8-10-13)18-16(22)23-17(3,4)5/h6-10,12,14H,11H2,1-5H3,(H,18,22)(H,20,21)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5715 kcal/mol

Physical Properties
Molecular Weight: 321.397 g/mol	logS: -3.34937	SlogP: 1.9692	Reactive groups: 0

Topological Properties
Globularity: 0.223545	Sterimol/B1: 3.85866	Sterimol/B2: 4.59887	Sterimol/B3: 5.10957
Sterimol/B4: 5.36494	Sterimol/L: 12.9463

Surface and Volume Properties
Accessible surface: 535.746	Positive charged surface: 327.369	Negative charged surface: 208.377	Volume: 327.625
Hydrophobic surface: 365.436	Hydrophilic surface: 170.31

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

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:

MMs00013349
ACROSORGANICS-ZINC02379280