MMsINC Database Search


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MMsINC code: MMs02361265

Type: Neutral
Formula: C₈H₁₅NO₄

SMILES:

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

InChI:

InChI=1/C8H15NO4/c1-5(2)13-7(10)4-3-6(9)8(11)12/h5-6H,3-4,9H2,1-2H3,(H,11,12)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4133 kcal/mol

Physical Properties
Molecular Weight: 189.211 g/mol	logS: -0.42402	SlogP: 0.1301	Reactive groups: 1

Topological Properties
Globularity: 0.0853846	Sterimol/B1: 2.29752	Sterimol/B2: 2.64539	Sterimol/B3: 3.9179
Sterimol/B4: 4.31402	Sterimol/L: 13.2478

Surface and Volume Properties
Accessible surface: 414.131	Positive charged surface: 278.069	Negative charged surface: 136.062	Volume: 181.5
Hydrophobic surface: 196.132	Hydrophilic surface: 217.999

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.