MMsINC Database Search


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MMsINC code: MMs02278308

Type: Neutral
Formula: C₉H₁₉NO₂

SMILES:

O(CC)C(=O)NCCCCCC

InChI:

InChI=1/C9H19NO2/c1-3-5-6-7-8-10-9(11)12-4-2/h3-8H2,1-2H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.4312 kcal/mol

Physical Properties
Molecular Weight: 173.256 g/mol	logS: -2.24178	SlogP: 2.3128	Reactive groups: 0

Topological Properties
Globularity: 0.022953	Sterimol/B1: 2.31326	Sterimol/B2: 2.3753	Sterimol/B3: 2.37551
Sterimol/B4: 3.79986	Sterimol/L: 17.0121

Surface and Volume Properties
Accessible surface: 447.376	Positive charged surface: 354.501	Negative charged surface: 92.8742	Volume: 194.5
Hydrophobic surface: 334.319	Hydrophilic surface: 113.057

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.