MMsINC Database Search


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MMsINC code: MMs02313863

Type: Neutral
Formula: C₆H₁₃NO₂

SMILES:

OC(=O)CNCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.6166 kcal/mol

Physical Properties
Molecular Weight: 131.175 g/mol	logS: -0.39752	SlogP: 0.4607	Reactive groups: 0

Topological Properties
Globularity: 0.0448456	Sterimol/B1: 2.44015	Sterimol/B2: 2.49938	Sterimol/B3: 2.95252
Sterimol/B4: 3.09185	Sterimol/L: 13.0377

Surface and Volume Properties
Accessible surface: 346.423	Positive charged surface: 259.648	Negative charged surface: 86.7754	Volume: 138.625
Hydrophobic surface: 203.521	Hydrophilic surface: 142.902

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.