MMsINC Database Search


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MMsINC code: MMs02243491

Type: Neutral
Formula: C₉H₁₈N₂O₄

SMILES:

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

InChI:

InChI=1/C9H18N2O4/c1-4-7(10-8(12)14-5-2)11-9(13)15-6-3/h7H,4-6H2,1-3H3,(H,10,12)(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-43.0998 kcal/mol

Physical Properties
Molecular Weight: 218.253 g/mol	logS: -1.15345	SlogP: 1.2147	Reactive groups: 0

Topological Properties
Globularity: 0.0667161	Sterimol/B1: 2.55222	Sterimol/B2: 2.67214	Sterimol/B3: 3.16909
Sterimol/B4: 8.22703	Sterimol/L: 14.1814

Surface and Volume Properties
Accessible surface: 486.297	Positive charged surface: 363.269	Negative charged surface: 123.028	Volume: 215
Hydrophobic surface: 310.811	Hydrophilic surface: 175.486

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.