MMsINC Database Search


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MMsINC code: MMs00485113

Type: Neutral
Formula: C₁₄H₂₃NO₄

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)/t9-,10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6824 kcal/mol

Physical Properties
Molecular Weight: 269.341 g/mol	logS: -2.40772	SlogP: 2.6392	Reactive groups: 0

Topological Properties
Globularity: 0.169349	Sterimol/B1: 2.77806	Sterimol/B2: 2.99462	Sterimol/B3: 4.33824
Sterimol/B4: 7.71389	Sterimol/L: 12.0318

Surface and Volume Properties
Accessible surface: 483.581	Positive charged surface: 346.328	Negative charged surface: 137.252	Volume: 262.375
Hydrophobic surface: 349.317	Hydrophilic surface: 134.264

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00485114
BACHEM-ZINC04899624