MMsINC Database Search


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MMsINC code: MMs00015649

Type: Neutral
Formula: C₁₂H₁₈NO₂+

SMILES:

O1CC[N+](CC1(O)c1ccccc1)(C)C

InChI:

InChI=1/C12H18NO2/c1-13(2)8-9-15-12(14,10-13)11-6-4-3-5-7-11/h3-7,14H,8-10H2,1-2H3/q+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6624 kcal/mol

Physical Properties
Molecular Weight: 208.281 g/mol	logS: -1.27085	SlogP: 1.2498	Reactive groups: 0

Topological Properties
Globularity: 0.187075	Sterimol/B1: 2.29947	Sterimol/B2: 3.01907	Sterimol/B3: 4.63312
Sterimol/B4: 5.31534	Sterimol/L: 12.2759

Surface and Volume Properties
Accessible surface: 414.572	Positive charged surface: 326.864	Negative charged surface: 87.7081	Volume: 212.875
Hydrophobic surface: 342.52	Hydrophilic surface: 72.052

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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: no related molecules available.