MMsINC Database Search


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MMsINC code: MMs00024252

Type: Neutral
Formula: C₆H₁₃NO₂

SMILES:

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

InChI:

InChI=1/C6H13NO2/c1-4(2)5(7)6(8)9-3/h4-5H,7H2,1-3H3/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.592 kcal/mol

Physical Properties
Molecular Weight: 131.175 g/mol	logS: -0.42082	SlogP: 0.1427	Reactive groups: 0

Topological Properties
Globularity: 0.221793	Sterimol/B1: 1.99481	Sterimol/B2: 2.38429	Sterimol/B3: 4.63268
Sterimol/B4: 4.84453	Sterimol/L: 10.0109

Surface and Volume Properties
Accessible surface: 326.265	Positive charged surface: 248.639	Negative charged surface: 77.6263	Volume: 139.25
Hydrophobic surface: 207.926	Hydrophilic surface: 118.339

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.