MMsINC Database Search


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MMsINC code: MMs00534505

Type: Neutral
Formula: C₈H₁₆N₂O₄

SMILES:

O(C(=O)NCCCCNC(OC)=O)C

InChI:

InChI=1/C8H16N2O4/c1-13-7(11)9-5-3-4-6-10-8(12)14-2/h3-6H2,1-2H3,(H,9,11)(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-23.6773 kcal/mol

Physical Properties
Molecular Weight: 204.226 g/mol	logS: -0.49286	SlogP: 0.4786	Reactive groups: 0

Topological Properties
Globularity: 0.0164394	Sterimol/B1: 2.37484	Sterimol/B2: 2.37569	Sterimol/B3: 2.94288
Sterimol/B4: 3.10454	Sterimol/L: 17.8958

Surface and Volume Properties
Accessible surface: 458.739	Positive charged surface: 383.85	Negative charged surface: 74.8883	Volume: 198
Hydrophobic surface: 318.544	Hydrophilic surface: 140.195

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.