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MMsINC code: MMs00483054

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2186 kcal/mol

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

Topological Properties
Globularity: 0.0989407	Sterimol/B1: 3.26398	Sterimol/B2: 3.28373	Sterimol/B3: 3.65113
Sterimol/B4: 4.81938	Sterimol/L: 13.1228

Surface and Volume Properties
Accessible surface: 429.187	Positive charged surface: 288.053	Negative charged surface: 141.134	Volume: 198.375
Hydrophobic surface: 204.87	Hydrophilic surface: 224.317

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

MMs00483055
BACHEM-ZINC02391052