MMsINC Database Search


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MMsINC code: MMs00485052

Type: Neutral
Formula: C₁₃H₂₂N₂O₅

SMILES:

O(C(C)(C)C)C(=O)NC(C(=O)N1CCCC1C(O)=O)C

InChI:

InChI=1/C13H22N2O5/c1-8(14-12(19)20-13(2,3)4)10(16)15-7-5-6-9(15)11(17)18/h8-9H,5-7H2,1-4H3,(H,14,19)(H,17,18)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.817 kcal/mol

Physical Properties
Molecular Weight: 286.328 g/mol	logS: -1.76357	SlogP: 0.9752	Reactive groups: 0

Topological Properties
Globularity: 0.0737855	Sterimol/B1: 2.12009	Sterimol/B2: 3.39703	Sterimol/B3: 5.23217
Sterimol/B4: 5.48201	Sterimol/L: 15.3128

Surface and Volume Properties
Accessible surface: 526.049	Positive charged surface: 364.799	Negative charged surface: 161.251	Volume: 271.5
Hydrophobic surface: 309.376	Hydrophilic surface: 216.673

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00485053
BACHEM-ZINC04899574