MMsINC Database Search


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MMsINC code: MMs03445244

Type: Neutral
Formula: C₁₀H₂₀N₂O₄

SMILES:

O(CC(CC)(COC(=O)N)C)C(=O)NCC

InChI:

InChI=1/C10H20N2O4/c1-4-10(3,6-15-8(11)13)7-16-9(14)12-5-2/h4-7H2,1-3H3,(H2,11,13)(H,12,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.51266 kcal/mol

Physical Properties
Molecular Weight: 232.28 g/mol	logS: -1.64305	SlogP: 1.2441	Reactive groups: 0

Topological Properties
Globularity: 0.0789426	Sterimol/B1: 2.35459	Sterimol/B2: 2.96713	Sterimol/B3: 3.74899
Sterimol/B4: 6.12717	Sterimol/L: 16.5662

Surface and Volume Properties
Accessible surface: 482.317	Positive charged surface: 350.347	Negative charged surface: 131.97	Volume: 229.25
Hydrophobic surface: 253.984	Hydrophilic surface: 228.333

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.