MMsINC Database Search


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MMsINC code: MMs00483466

Type: Neutral
Formula: C₉H₁₇NO₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9844 kcal/mol

Physical Properties
Molecular Weight: 203.238 g/mol	logS: -0.75123	SlogP: 0.5202	Reactive groups: 1

Topological Properties
Globularity: 0.0868328	Sterimol/B1: 1.969	Sterimol/B2: 3.44377	Sterimol/B3: 3.81451
Sterimol/B4: 4.73495	Sterimol/L: 13.2626

Surface and Volume Properties
Accessible surface: 433.05	Positive charged surface: 296.808	Negative charged surface: 136.243	Volume: 198
Hydrophobic surface: 212.039	Hydrophilic surface: 221.011

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: no related molecules available.