MMsINC Database Search


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MMsINC code: MMs02304501

Type: Neutral
Formula: C₈H₁₇NO₂

SMILES:

O(CC)C(=O)NCCCCC

InChI:

InChI=1/C8H17NO2/c1-3-5-6-7-9-8(10)11-4-2/h3-7H2,1-2H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.3783 kcal/mol

Physical Properties
Molecular Weight: 159.229 g/mol	logS: -1.72656	SlogP: 1.9227	Reactive groups: 0

Topological Properties
Globularity: 0.0261331	Sterimol/B1: 2.37508	Sterimol/B2: 2.37595	Sterimol/B3: 2.91328
Sterimol/B4: 3.16251	Sterimol/L: 15.7405

Surface and Volume Properties
Accessible surface: 414.71	Positive charged surface: 324.099	Negative charged surface: 90.6116	Volume: 175.375
Hydrophobic surface: 300.176	Hydrophilic surface: 114.534

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