MMsINC Database Search


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MMsINC code: MMs00485439

Type: Neutral
Formula: C₆H₁₃NO₂

SMILES:

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

InChI:

InChI=1/C6H13NO2/c1-4(2)6(3,7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0357 kcal/mol

Physical Properties
Molecular Weight: 131.175 g/mol	logS: -0.3357	SlogP: 0.4444	Reactive groups: 0

Topological Properties
Globularity: 0.350059	Sterimol/B1: 3.0746	Sterimol/B2: 3.28796	Sterimol/B3: 3.67905
Sterimol/B4: 4.32631	Sterimol/L: 9.23863

Surface and Volume Properties
Accessible surface: 306.168	Positive charged surface: 200.607	Negative charged surface: 105.561	Volume: 134.75
Hydrophobic surface: 134.513	Hydrophilic surface: 171.655

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.