MMsINC Database Search


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MMsINC code: MMs01746513

Type: Neutral
Formula: C₁₆H₂₂NO₄+

SMILES:

O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(=O)C)c2OC

InChI:

InChI=1/C16H22NO4/c1-10(18)7-12-14-11(5-6-17(12,2)3)8-13-15(16(14)19-4)21-9-20-13/h8,12H,5-7,9H2,1-4H3/q+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.985 kcal/mol

Physical Properties
Molecular Weight: 292.355 g/mol	logS: -1.53593	SlogP: 2.17207	Reactive groups: 1

Topological Properties
Globularity: 0.314773	Sterimol/B1: 2.30438	Sterimol/B2: 2.46629	Sterimol/B3: 6.33051
Sterimol/B4: 7.97349	Sterimol/L: 12.9462

Surface and Volume Properties
Accessible surface: 479.708	Positive charged surface: 392.608	Negative charged surface: 87.1002	Volume: 277.375
Hydrophobic surface: 386.833	Hydrophilic surface: 92.875

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.