MMsINC Database Search


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MMsINC code: MMs03266940

Type: Neutral
Formula: C₆H₁₁NO₂

SMILES:

OC(=O)C1CCC1CN

InChI:

InChI=1/C6H11NO2/c7-3-4-1-2-5(4)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.9654 kcal/mol

Physical Properties
Molecular Weight: 129.159 g/mol	logS: 0.33707	SlogP: 0.0559	Reactive groups: 0

Topological Properties
Globularity: 0.155785	Sterimol/B1: 2.10748	Sterimol/B2: 2.79603	Sterimol/B3: 3.07497
Sterimol/B4: 4.81909	Sterimol/L: 9.93814

Surface and Volume Properties
Accessible surface: 315.064	Positive charged surface: 132.104	Negative charged surface: 62.0042	Volume: 129.5
Hydrophobic surface: 159.232	Hydrophilic surface: 155.832

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.