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MMsINC code: MMs01809815

Type: Ionized
Formula: C₁₆H₂₂NO₄-

SMILES:

O(CC)c1ccc(NC(=O)CCC(CCC)C(=O)[O-])cc1

InChI:

InChI=1/C16H23NO4/c1-3-5-12(16(19)20)6-11-15(18)17-13-7-9-14(10-8-13)21-4-2/h7-10,12H,3-6,11H2,1-2H3,(H,17,18)(H,19,20)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.493 kcal/mol

Physical Properties
Molecular Weight: 292.355 g/mol	logS: -3.41867	SlogP: 1.9702	Reactive groups: 0

Topological Properties
Globularity: 0.0158838	Sterimol/B1: 2.59215	Sterimol/B2: 3.03084	Sterimol/B3: 4.21356
Sterimol/B4: 5.39987	Sterimol/L: 21.1053

Surface and Volume Properties
Accessible surface: 591.287	Positive charged surface: 384.092	Negative charged surface: 207.194	Volume: 297.625
Hydrophobic surface: 426.614	Hydrophilic surface: 164.673

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:

MMs01809814
IBS-ZINC02229542