MMsINC Database Search


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MMsINC code: MMs03509012

Type: Neutral
Formula: C₈H₁₇NO₂

SMILES:

O(C(=O)NCCCCCC)C

InChI:

InChI=1/C8H17NO2/c1-3-4-5-6-7-9-8(10)11-2/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)=-14.2139 kcal/mol

Physical Properties
Molecular Weight: 159.229 g/mol	logS: -1.91457	SlogP: 1.9227	Reactive groups: 0

Topological Properties
Globularity: 0.027668	Sterimol/B1: 2.37496	Sterimol/B2: 2.37596	Sterimol/B3: 2.45102
Sterimol/B4: 3.29786	Sterimol/L: 15.6794

Surface and Volume Properties
Accessible surface: 408.767	Positive charged surface: 334.098	Negative charged surface: 74.6691	Volume: 176.5
Hydrophobic surface: 314.044	Hydrophilic surface: 94.723

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.