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MMsINC code: MMs03336381

Type: Ionized
Formula: C₂₁H₂₄NO₃+

SMILES:

O1C=2C(C=CC(=O)C=2C[NH+](CC)CC)=C(O)C(C)=C1c1ccccc1

InChI:

InChI=1/C21H23NO3/c1-4-22(5-2)13-17-18(23)12-11-16-19(24)14(3)20(25-21(16)17)15-9-7-6-8-10-15/h6-12,24H,4-5,13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9141 kcal/mol

Physical Properties
Molecular Weight: 338.427 g/mol	logS: -4.72105	SlogP: 2.5776	Reactive groups: 1

Topological Properties
Globularity: 0.249107	Sterimol/B1: 2.57106	Sterimol/B2: 3.55795	Sterimol/B3: 6.31493
Sterimol/B4: 8.55257	Sterimol/L: 13.4508

Surface and Volume Properties
Accessible surface: 566.413	Positive charged surface: 373.63	Negative charged surface: 187.333	Volume: 346.25
Hydrophobic surface: 447.963	Hydrophilic surface: 118.45

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:

MMs03336380
PUBCHEM-ZINC05650174