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MMsINC code: MMs03363450

Type: Ionized
Formula: C₂₂H₂₄NO₃+

SMILES:

O1C=2C(C=CC(=O)C=2C[NH+]2CCCCCC2)=C(O)C(=C1)c1ccccc1

InChI:

InChI=1/C22H23NO3/c24-20-11-10-17-21(25)19(16-8-4-3-5-9-16)15-26-22(17)18(20)14-23-12-6-1-2-7-13-23/h3-5,8-11,15,25H,1-2,6-7,12-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3468 kcal/mol

Physical Properties
Molecular Weight: 350.438 g/mol	logS: -4.71639	SlogP: 2.7217	Reactive groups: 1

Topological Properties
Globularity: 0.0804483	Sterimol/B1: 2.70167	Sterimol/B2: 3.83112	Sterimol/B3: 4.29408
Sterimol/B4: 6.57801	Sterimol/L: 18.3861

Surface and Volume Properties
Accessible surface: 606.69	Positive charged surface: 407.752	Negative charged surface: 193.848	Volume: 349.875
Hydrophobic surface: 541.023	Hydrophilic surface: 65.667

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

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:

MMs03363449
PUBCHEM-ZINC05731523