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MMsINC code: MMs03576090

Type: Ionized
Formula: C₂₃H₂₆NO₃+

SMILES:

O1C=2C(C=CC(=O)C=2C[NH+]2CCCCCC2)=C(O)C(c2ccccc2)=C1C

InChI:

InChI=1/C23H25NO3/c1-16-21(17-9-5-4-6-10-17)22(26)18-11-12-20(25)19(23(18)27-16)15-24-13-7-2-3-8-14-24/h4-6,9-12,26H,2-3,7-8,13-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3794 kcal/mol

Physical Properties
Molecular Weight: 364.465 g/mol	logS: -5.02255	SlogP: 3.1118	Reactive groups: 1

Topological Properties
Globularity: 0.0828836	Sterimol/B1: 2.06616	Sterimol/B2: 3.25752	Sterimol/B3: 4.86073
Sterimol/B4: 7.99656	Sterimol/L: 18.3901

Surface and Volume Properties
Accessible surface: 628.857	Positive charged surface: 439.458	Negative charged surface: 184.38	Volume: 371.375
Hydrophobic surface: 562.56	Hydrophilic surface: 66.297

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:

MMs03576089
PUBCHEM-ZINC06167175