MMsINC Database Search


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MMsINC code: MMs03912653

Type: Neutral
Formula: C₁₈H₂₆NO₃+

SMILES:

O(C(=O)C(CO)c1ccccc1)C1CC2[N+](C(C1)CC2)(C)C

InChI:

InChI=1/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1/t14-,15+,16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.737 kcal/mol

Physical Properties
Molecular Weight: 304.41 g/mol	logS: -2.37237	SlogP: 2.0755	Reactive groups: 0

Topological Properties
Globularity: 0.0989038	Sterimol/B1: 3.32557	Sterimol/B2: 3.85572	Sterimol/B3: 4.45248
Sterimol/B4: 5.27305	Sterimol/L: 15.6084

Surface and Volume Properties
Accessible surface: 551.179	Positive charged surface: 413.845	Negative charged surface: 137.335	Volume: 306.375
Hydrophobic surface: 448.524	Hydrophilic surface: 102.655

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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.