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MMsINC code: MMs02522819

Type: Ionized
Formula: C₁₉H₃₀NO₃+

SMILES:

O(CC(O)C[NH+](C)C1CCCCC1)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C19H29NO3/c1-3-19(22)15-9-11-18(12-10-15)23-14-17(21)13-20(2)16-7-5-4-6-8-16/h9-12,16-17,21H,3-8,13-14H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4821 kcal/mol

Physical Properties
Molecular Weight: 320.453 g/mol	logS: -3.0914	SlogP: 1.8664	Reactive groups: 0

Topological Properties
Globularity: 0.0302737	Sterimol/B1: 3.21598	Sterimol/B2: 3.56693	Sterimol/B3: 4.48842
Sterimol/B4: 4.55729	Sterimol/L: 20.3078

Surface and Volume Properties
Accessible surface: 629.263	Positive charged surface: 484.732	Negative charged surface: 144.53	Volume: 342.625
Hydrophobic surface: 518.682	Hydrophilic surface: 110.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs02522818
NIH-ZINC01078538