MMsINC Database Search


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MMsINC code: MMs02222915

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

O1CC1CN(CC1OC1)c1ccccc1C

InChI:

InChI=1/C13H17NO2/c1-10-4-2-3-5-13(10)14(6-11-8-15-11)7-12-9-16-12/h2-5,11-12H,6-9H2,1H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2562 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -2.05572	SlogP: 1.59902	Reactive groups: 1

Topological Properties
Globularity: 0.342106	Sterimol/B1: 2.02471	Sterimol/B2: 4.05832	Sterimol/B3: 6.24399
Sterimol/B4: 6.45303	Sterimol/L: 12.0358

Surface and Volume Properties
Accessible surface: 449.052	Positive charged surface: 259.948	Negative charged surface: 189.104	Volume: 229.625
Hydrophobic surface: 400.917	Hydrophilic surface: 48.135

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.