MMsINC Database Search


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MMsINC code: MMs00483290

Type: Neutral
Formula: C₁₀H₁₈N₂O₅

SMILES:

O(C(C)(C)C)C(=O)NC(CCC(O)=O)C(=O)N

InChI:

InChI=1/C10H18N2O5/c1-10(2,3)17-9(16)12-6(8(11)15)4-5-7(13)14/h6H,4-5H2,1-3H3,(H2,11,15)(H,12,16)(H,13,14)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6117 kcal/mol

Physical Properties
Molecular Weight: 246.263 g/mol	logS: -1.17965	SlogP: 0.2298	Reactive groups: 0

Topological Properties
Globularity: 0.0823129	Sterimol/B1: 2.10488	Sterimol/B2: 3.85392	Sterimol/B3: 4.74059
Sterimol/B4: 6.43191	Sterimol/L: 13.383

Surface and Volume Properties
Accessible surface: 482.47	Positive charged surface: 317.574	Negative charged surface: 164.895	Volume: 228.75
Hydrophobic surface: 197.731	Hydrophilic surface: 284.739

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00483291
BACHEM-ZINC02516275