MMsINC Database Search


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MMsINC code: MMs00458270

Type: Neutral
Formula: C₁₁H₁₇NO

SMILES:

OCCCCCCc1ccncc1

InChI:

InChI=1/C11H17NO/c13-10-4-2-1-3-5-11-6-8-12-9-7-11/h6-9,13H,1-5,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5371 kcal/mol

Physical Properties
Molecular Weight: 179.263 g/mol	logS: -1.70666	SlogP: 2.17677	Reactive groups: 0

Topological Properties
Globularity: 0.061878	Sterimol/B1: 2.43105	Sterimol/B2: 2.80259	Sterimol/B3: 3.13622
Sterimol/B4: 4.81356	Sterimol/L: 15.0298

Surface and Volume Properties
Accessible surface: 438.949	Positive charged surface: 348.768	Negative charged surface: 90.1808	Volume: 197.75
Hydrophobic surface: 369.159	Hydrophilic surface: 69.79

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.