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MMsINC code: MMs00485116

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0648 kcal/mol

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

Topological Properties
Globularity: 0.108731	Sterimol/B1: 2.3742	Sterimol/B2: 3.14112	Sterimol/B3: 5.27945
Sterimol/B4: 6.44439	Sterimol/L: 13.6978

Surface and Volume Properties
Accessible surface: 484.893	Positive charged surface: 339.789	Negative charged surface: 145.103	Volume: 264.625
Hydrophobic surface: 357.191	Hydrophilic surface: 127.702

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

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Parent related molecule:

MMs00485115
BACHEM-ZINC04899625