MMsINC Database Search


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MMsINC code: MMs02889439

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O1CCN(CC1)CCCOc1ccccc1

InChI:

InChI=1/C13H19NO2/c1-2-5-13(6-3-1)16-10-4-7-14-8-11-15-12-9-14/h1-3,5-6H,4,7-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7486 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -1.8264	SlogP: 1.7877	Reactive groups: 0

Topological Properties
Globularity: 0.0324481	Sterimol/B1: 3.0541	Sterimol/B2: 3.17779	Sterimol/B3: 3.40896
Sterimol/B4: 4.12947	Sterimol/L: 15.8876

Surface and Volume Properties
Accessible surface: 479.612	Positive charged surface: 360.124	Negative charged surface: 119.487	Volume: 232.875
Hydrophobic surface: 456.261	Hydrophilic surface: 23.351

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02889440
PUBCHEM-ZINC02493588