MMsINC Database Search


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MMsINC code: MMs00061732

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O1CCN(CC1)CCOc1ccccc1OC

InChI:

InChI=1/C13H19NO3/c1-15-12-4-2-3-5-13(12)17-11-8-14-6-9-16-10-7-14/h2-5H,6-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6436 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -1.67501	SlogP: 1.4062	Reactive groups: 0

Topological Properties
Globularity: 0.119816	Sterimol/B1: 2.45203	Sterimol/B2: 3.60776	Sterimol/B3: 4.43016
Sterimol/B4: 7.40171	Sterimol/L: 13.3907

Surface and Volume Properties
Accessible surface: 488.101	Positive charged surface: 397.134	Negative charged surface: 90.967	Volume: 239.625
Hydrophobic surface: 461.368	Hydrophilic surface: 26.733

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00061733
ASINEX-ZINC00036706