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MMsINC code: MMs00448114

Type: Ionized
Formula: C₂₃H₃₈NO₂+

SMILES:

O(C(C)C)c1ccc(cc1)C(O)(CC[NH+]1CCCCC1)C1CCCCC1

InChI:

InChI=1/C23H37NO2/c1-19(2)26-22-13-11-21(12-14-22)23(25,20-9-5-3-6-10-20)15-18-24-16-7-4-8-17-24/h11-14,19-20,25H,3-10,15-18H2,1-2H3/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7174 kcal/mol

Physical Properties
Molecular Weight: 360.562 g/mol	logS: -4.86449	SlogP: 4.0121	Reactive groups: 0

Topological Properties
Globularity: 0.110788	Sterimol/B1: 2.0174	Sterimol/B2: 4.09118	Sterimol/B3: 4.48488
Sterimol/B4: 10.3338	Sterimol/L: 17.6836

Surface and Volume Properties
Accessible surface: 682.653	Positive charged surface: 545.168	Negative charged surface: 137.485	Volume: 399.875
Hydrophobic surface: 595.8	Hydrophilic surface: 86.853

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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Parent related molecule:

MMs00448113
AURORAFEINCHEMIE-ZINC01242916