MMsINC Database Search


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MMsINC code: MMs00482958

Type: Neutral
Formula: C₁₀H₁₉NO₄

SMILES:

O(C(C)(C)C)C(=O)C(N)CCC(OC)=O

InChI:

InChI=1/C10H19NO4/c1-10(2,3)15-9(13)7(11)5-6-8(12)14-4/h7H,5-6,11H2,1-4H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.511 kcal/mol

Physical Properties
Molecular Weight: 217.265 g/mol	logS: -1.16356	SlogP: 0.6086	Reactive groups: 1

Topological Properties
Globularity: 0.072939	Sterimol/B1: 3.37145	Sterimol/B2: 3.56974	Sterimol/B3: 3.89421
Sterimol/B4: 4.67547	Sterimol/L: 14.8771

Surface and Volume Properties
Accessible surface: 464.954	Positive charged surface: 342.319	Negative charged surface: 122.635	Volume: 217.25
Hydrophobic surface: 297.675	Hydrophilic surface: 167.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.