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MMsINC code: MMs03886584

Type: Ionized
Formula: C₁₆H₂₆NO₄-

SMILES:

O(C(C)(C)C)C(=O)N1CC(CC1C(=O)[O-])C1CCCCC1

InChI:

InChI=1/C16H27NO4/c1-16(2,3)21-15(20)17-10-12(9-13(17)14(18)19)11-7-5-4-6-8-11/h11-13H,4-10H2,1-3H3,(H,18,19)/p-1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0372 kcal/mol

Physical Properties
Molecular Weight: 296.387 g/mol	logS: -4.20007	SlogP: 1.9422	Reactive groups: 0

Topological Properties
Globularity: 0.0718464	Sterimol/B1: 2.25978	Sterimol/B2: 4.00599	Sterimol/B3: 5.06857
Sterimol/B4: 7.15573	Sterimol/L: 14.9058

Surface and Volume Properties
Accessible surface: 554.696	Positive charged surface: 397.082	Negative charged surface: 157.615	Volume: 300.25
Hydrophobic surface: 411.076	Hydrophilic surface: 143.62

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:

MMs03886583
PUBCHEM-ZINC06882655