MMsINC Database Search


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MMsINC code: MMs02231351

Type: Neutral
Formula: C₆H₁₃NO₂

SMILES:

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

InChI:

InChI=1/C6H13NO2/c1-6(2,7)4-3-5(8)9/h3-4,7H2,1-2H3,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.59899 kcal/mol

Physical Properties
Molecular Weight: 131.175 g/mol	logS: -0.01585	SlogP: 0.5885	Reactive groups: 0

Topological Properties
Globularity: 0.226096	Sterimol/B1: 2.01419	Sterimol/B2: 2.96175	Sterimol/B3: 3.69808
Sterimol/B4: 4.47146	Sterimol/L: 10.3128

Surface and Volume Properties
Accessible surface: 319.427	Positive charged surface: 215.17	Negative charged surface: 104.257	Volume: 136.25
Hydrophobic surface: 133.482	Hydrophilic surface: 185.945

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.