MMsINC Database Search


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MMsINC code: MMs01079732

Type: Neutral
Formula: C₇H₁₄N₂O₄

SMILES:

O(C(C)C)C(=O)NCCOC(=O)N

InChI:

InChI=1/C7H14N2O4/c1-5(2)13-7(11)9-3-4-12-6(8)10/h5H,3-4H2,1-2H3,(H2,8,10)(H,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.1919 kcal/mol

Physical Properties
Molecular Weight: 190.199 g/mol	logS: -0.84973	SlogP: 0.2163	Reactive groups: 0

Topological Properties
Globularity: 0.0766431	Sterimol/B1: 2.32257	Sterimol/B2: 2.89657	Sterimol/B3: 4.61239
Sterimol/B4: 4.9076	Sterimol/L: 13.5972

Surface and Volume Properties
Accessible surface: 424.26	Positive charged surface: 310.201	Negative charged surface: 114.059	Volume: 178.125
Hydrophobic surface: 201.829	Hydrophilic surface: 222.431

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.