MMsINC Database Search


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MMsINC code: MMs02319416

Type: Neutral
Formula: C₁₀H₂₀N₂O₄

SMILES:

O(CC)C(=O)NC(NC(OCC)=O)CCC

InChI:

InChI=1/C10H20N2O4/c1-4-7-8(11-9(13)15-5-2)12-10(14)16-6-3/h8H,4-7H2,1-3H3,(H,11,13)(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-43.1678 kcal/mol

Physical Properties
Molecular Weight: 232.28 g/mol	logS: -1.66867	SlogP: 1.6048	Reactive groups: 0

Topological Properties
Globularity: 0.0684991	Sterimol/B1: 2.16278	Sterimol/B2: 2.89304	Sterimol/B3: 2.94783
Sterimol/B4: 10.2325	Sterimol/L: 14.0803

Surface and Volume Properties
Accessible surface: 513.28	Positive charged surface: 388.849	Negative charged surface: 124.432	Volume: 232.875
Hydrophobic surface: 338.266	Hydrophilic surface: 175.014

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.