MMsINC Database Search


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MMsINC code: MMs01779433

Type: Neutral
Formula: C₁₄H₂₄NO₄+

SMILES:

O(CC(O)C[N+](CCO)(CCO)C)c1ccccc1

InChI:

InChI=1/C14H24NO4/c1-15(7-9-16,8-10-17)11-13(18)12-19-14-5-3-2-4-6-14/h2-6,13,16-18H,7-12H2,1H3/q+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.372 kcal/mol

Physical Properties
Molecular Weight: 270.349 g/mol	logS: -0.59515	SlogP: -0.1425	Reactive groups: 0

Topological Properties
Globularity: 0.0872242	Sterimol/B1: 1.969	Sterimol/B2: 3.50856	Sterimol/B3: 3.65355
Sterimol/B4: 6.21371	Sterimol/L: 16.217

Surface and Volume Properties
Accessible surface: 505.928	Positive charged surface: 396.012	Negative charged surface: 109.916	Volume: 269
Hydrophobic surface: 373.276	Hydrophilic surface: 132.652

Pharmacophoric Properties
Hydrogen bond donors: 3	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.