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MMsINC code: MMs01962423

Type: Ionized
Formula: C₂₁H₂₂NO₄+

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)C[NH+]1CCC(CC1)C(OC)=O

InChI:

InChI=1/C21H21NO4/c1-25-21(24)15-8-10-22(11-9-15)13-16-12-19(23)26-18-7-6-14-4-2-3-5-17(14)20(16)18/h2-7,12,15H,8-11,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1298 kcal/mol

Physical Properties
Molecular Weight: 352.41 g/mol	logS: -5.249	SlogP: 1.6101	Reactive groups: 0

Topological Properties
Globularity: 0.285883	Sterimol/B1: 3.06069	Sterimol/B2: 5.57085	Sterimol/B3: 6.1289
Sterimol/B4: 6.48183	Sterimol/L: 13.713

Surface and Volume Properties
Accessible surface: 582.646	Positive charged surface: 389.747	Negative charged surface: 187.258	Volume: 341.5
Hydrophobic surface: 464.916	Hydrophilic surface: 117.73

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01962422
IBS-ZINC06662055