MMsINC Database Search


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MMsINC code: MMs02288965

Type: Neutral
Formula: C₉H₁₈N₂O₄

SMILES:

O(CC)C(=O)NCCCNC(OCC)=O

InChI:

InChI=1/C9H18N2O4/c1-3-14-8(12)10-6-5-7-11-9(13)15-4-2/h3-7H2,1-2H3,(H,10,12)(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-29.9841 kcal/mol

Physical Properties
Molecular Weight: 218.253 g/mol	logS: -0.94551	SlogP: 0.8687	Reactive groups: 0

Topological Properties
Globularity: 0.0139624	Sterimol/B1: 2.10963	Sterimol/B2: 2.37539	Sterimol/B3: 2.37545
Sterimol/B4: 4.09725	Sterimol/L: 19.2539

Surface and Volume Properties
Accessible surface: 499.32	Positive charged surface: 386.839	Negative charged surface: 112.482	Volume: 213.75
Hydrophobic surface: 318.604	Hydrophilic surface: 180.716

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.