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MMsINC code: MMs00483861

Type: Neutral
Formula: C₉H₁₇NO₄

SMILES:

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

InChI:

InChI=1/C9H17NO4/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H,11,12)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0479 kcal/mol

Physical Properties
Molecular Weight: 203.238 g/mol	logS: -0.75123	SlogP: 0.5202	Reactive groups: 0

Topological Properties
Globularity: 0.100764	Sterimol/B1: 2.09328	Sterimol/B2: 3.01287	Sterimol/B3: 4.83229
Sterimol/B4: 5.17917	Sterimol/L: 13.16

Surface and Volume Properties
Accessible surface: 432.423	Positive charged surface: 295.296	Negative charged surface: 137.127	Volume: 198.125
Hydrophobic surface: 208.068	Hydrophilic surface: 224.355

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

MMs00483862
BACHEM-ZINC02560740