MMsINC Database Search


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MMsINC code: MMs00483797

Type: Neutral
Formula: C₁₁H₁₉NO₅

SMILES:

O(C(C)(C)C)C(=O)CCC(NC(=O)C)C(O)=O

InChI:

InChI=1/C11H19NO5/c1-7(13)12-8(10(15)16)5-6-9(14)17-11(2,3)4/h8H,5-6H2,1-4H3,(H,12,13)(H,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.001 kcal/mol

Physical Properties
Molecular Weight: 245.275 g/mol	logS: -1.2398	SlogP: 0.6976	Reactive groups: 1

Topological Properties
Globularity: 0.0721988	Sterimol/B1: 2.20115	Sterimol/B2: 3.28393	Sterimol/B3: 3.38291
Sterimol/B4: 7.62786	Sterimol/L: 13.8073

Surface and Volume Properties
Accessible surface: 490.29	Positive charged surface: 321.028	Negative charged surface: 169.262	Volume: 235
Hydrophobic surface: 286.772	Hydrophilic surface: 203.518

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00483798
BACHEM-ZINC02560343