MMsINC Database Search


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MMsINC code: MMs02320330

Type: Neutral
Formula: C₇H₁₅NO₂

SMILES:

OC(=O)CNCCCCC

InChI:

InChI=1/C7H15NO2/c1-2-3-4-5-8-6-7(9)10/h8H,2-6H2,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.6769 kcal/mol

Physical Properties
Molecular Weight: 145.202 g/mol	logS: -0.91274	SlogP: 0.8508	Reactive groups: 0

Topological Properties
Globularity: 0.0376281	Sterimol/B1: 2.4265	Sterimol/B2: 2.49929	Sterimol/B3: 2.50869
Sterimol/B4: 3.47714	Sterimol/L: 14.2886

Surface and Volume Properties
Accessible surface: 377.223	Positive charged surface: 286.695	Negative charged surface: 90.5277	Volume: 158.125
Hydrophobic surface: 234.552	Hydrophilic surface: 142.671

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.