MMsINC Database Search


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MMsINC code: MMs00718873

Type: Neutral
Formula: C₁₃H₂₁NO₂

SMILES:

O(CCNC(CC)C)c1ccccc1OC

InChI:

InChI=1/C13H21NO2/c1-4-11(2)14-9-10-16-13-8-6-5-7-12(13)15-3/h5-8,11,14H,4,9-10H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5262 kcal/mol

Physical Properties
Molecular Weight: 223.316 g/mol	logS: -2.10877	SlogP: 2.4621	Reactive groups: 0

Topological Properties
Globularity: 0.0896293	Sterimol/B1: 2.404	Sterimol/B2: 3.74183	Sterimol/B3: 5.02285
Sterimol/B4: 6.1809	Sterimol/L: 13.8449

Surface and Volume Properties
Accessible surface: 498.479	Positive charged surface: 374.645	Negative charged surface: 123.834	Volume: 245.25
Hydrophobic surface: 438.363	Hydrophilic surface: 60.116

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00718874
CHEMBRIDGE-ZINC02821786