MMsINC Database Search


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MMsINC code: MMs02320328

Type: Neutral
Formula: C₆H₁₃NO₂

SMILES:

OC(=O)CNC(C)(C)C

InChI:

InChI=1/C6H13NO2/c1-6(2,3)7-4-5(8)9/h7H,4H2,1-3H3,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.046 kcal/mol

Physical Properties
Molecular Weight: 131.175 g/mol	logS: -0.33495	SlogP: 0.4591	Reactive groups: 0

Topological Properties
Globularity: 0.230898	Sterimol/B1: 2.20039	Sterimol/B2: 2.54294	Sterimol/B3: 4.39427
Sterimol/B4: 4.67286	Sterimol/L: 10.5556

Surface and Volume Properties
Accessible surface: 323.739	Positive charged surface: 214.002	Negative charged surface: 109.737	Volume: 139
Hydrophobic surface: 153.556	Hydrophilic surface: 170.183

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.