MMsINC Database Search


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MMsINC code: MMs00018867

Type: Ionized
Formula: C₁₆H₂₄NO₄+

SMILES:

O(C(=O)C(C[NH+](Cc1ccccc1)CCC(OC)=O)C)C

InChI:

InChI=1/C16H23NO4/c1-13(16(19)21-3)11-17(10-9-15(18)20-2)12-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2695 kcal/mol

Physical Properties
Molecular Weight: 294.371 g/mol	logS: -2.01389	SlogP: 0.7101	Reactive groups: 1

Topological Properties
Globularity: 0.147722	Sterimol/B1: 2.26114	Sterimol/B2: 5.28778	Sterimol/B3: 6.31092
Sterimol/B4: 6.89911	Sterimol/L: 14.4566

Surface and Volume Properties
Accessible surface: 580.383	Positive charged surface: 425.289	Negative charged surface: 155.094	Volume: 304.875
Hydrophobic surface: 473.707	Hydrophilic surface: 106.676

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

MMs00018866
ACROSORGANICS-ZINC06660985