MMsINC Database Search


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MMsINC code: MMs02436418

Type: Neutral
Formula: C₆H₁₁NO₂

SMILES:

O1C(CNC1=O)C(C)C

InChI:

InChI=1/C6H11NO2/c1-4(2)5-3-7-6(8)9-5/h4-5H,3H2,1-2H3,(H,7,8)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.6917 kcal/mol

Physical Properties
Molecular Weight: 129.159 g/mol	logS: -0.71952	SlogP: 0.7508	Reactive groups: 0

Topological Properties
Globularity: 0.143222	Sterimol/B1: 2.4276	Sterimol/B2: 2.87595	Sterimol/B3: 3.08988
Sterimol/B4: 4.80165	Sterimol/L: 9.10926

Surface and Volume Properties
Accessible surface: 308.559	Positive charged surface: 217.619	Negative charged surface: 90.9397	Volume: 128.875
Hydrophobic surface: 163.144	Hydrophilic surface: 145.415

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