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MMsINC code: MMs02356422

Type: Ionized
Formula: C₁₆H₂₂NO₃-

SMILES:

O=C(N(CC)CC)CC(C(C(=O)[O-])c1ccccc1)C

InChI:

InChI=1/C16H23NO3/c1-4-17(5-2)14(18)11-12(3)15(16(19)20)13-9-7-6-8-10-13/h6-10,12,15H,4-5,11H2,1-3H3,(H,19,20)/p-1/t12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7284 kcal/mol

Physical Properties
Molecular Weight: 276.356 g/mol	logS: -2.87067	SlogP: 1.4147	Reactive groups: 0

Topological Properties
Globularity: 0.0891061	Sterimol/B1: 2.21612	Sterimol/B2: 3.39002	Sterimol/B3: 4.1179
Sterimol/B4: 6.84588	Sterimol/L: 15.4782

Surface and Volume Properties
Accessible surface: 534.058	Positive charged surface: 327.082	Negative charged surface: 206.976	Volume: 288
Hydrophobic surface: 386.304	Hydrophilic surface: 147.754

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

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:

MMs02356421
NCID-ZINC01734014