MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00485120

Type: Ionized
Formula: C₁₄H₂₂NO₄-

SMILES:

O(C(C)(C)C)C(=O)N1C2C(CC1C(=O)[O-])CCCC2

InChI:

InChI=1/C14H23NO4/c1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/p-1/t9-,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9315 kcal/mol

Physical Properties
Molecular Weight: 268.333 g/mol	logS: -2.66817	SlogP: 1.3045	Reactive groups: 0

Topological Properties
Globularity: 0.16436	Sterimol/B1: 2.43085	Sterimol/B2: 3.73978	Sterimol/B3: 5.13367
Sterimol/B4: 5.56208	Sterimol/L: 12.5749

Surface and Volume Properties
Accessible surface: 473.808	Positive charged surface: 332.226	Negative charged surface: 141.582	Volume: 266
Hydrophobic surface: 356.883	Hydrophilic surface: 116.925

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs00485119
BACHEM-ZINC04899627