MMsINC Database Search


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MMsINC code: MMs02984527

Type: Neutral
Formula: C₁₅H₁₈NO₂+

SMILES:

O(CC(O)C[n+]1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C15H18NO2/c1-13-6-5-9-16(10-13)11-14(17)12-18-15-7-3-2-4-8-15/h2-10,14,17H,11-12H2,1H3/q+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6218 kcal/mol

Physical Properties
Molecular Weight: 244.314 g/mol	logS: -1.79901	SlogP: 1.98882	Reactive groups: 0

Topological Properties
Globularity: 0.0638537	Sterimol/B1: 2.29554	Sterimol/B2: 3.56274	Sterimol/B3: 3.98887
Sterimol/B4: 6.0872	Sterimol/L: 16.2841

Surface and Volume Properties
Accessible surface: 506.895	Positive charged surface: 333.282	Negative charged surface: 173.613	Volume: 253.5
Hydrophobic surface: 437.109	Hydrophilic surface: 69.786

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.