MMsINC Database Search


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MMsINC code: MMs03336902

Type: Neutral
Formula: C₇H₁₄N₂O₄

SMILES:

O(CC)C(=O)NCCCOC(=O)N

InChI:

InChI=1/C7H14N2O4/c1-2-12-7(11)9-4-3-5-13-6(8)10/h2-5H2,1H3,(H2,8,10)(H,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-32.0938 kcal/mol

Physical Properties
Molecular Weight: 190.199 g/mol	logS: -0.72429	SlogP: 0.2179	Reactive groups: 0

Topological Properties
Globularity: 0.0175014	Sterimol/B1: 2.30459	Sterimol/B2: 2.37497	Sterimol/B3: 2.37585
Sterimol/B4: 3.9461	Sterimol/L: 16.5635

Surface and Volume Properties
Accessible surface: 431.311	Positive charged surface: 324.41	Negative charged surface: 106.901	Volume: 178.5
Hydrophobic surface: 215.049	Hydrophilic surface: 216.262

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.