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MMsINC code: MMs02043987

Type: Ionized
Formula: C₂₂H₂₂NO₅+

SMILES:

O\1c2c(ccc(O)c2C[NH+]2CCCC2)C(=O)/C/1=C/c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C22H21NO5/c1-27-22(26)15-6-4-14(5-7-15)12-19-20(25)16-8-9-18(24)17(21(16)28-19)13-23-10-2-3-11-23/h4-9,12,24H,2-3,10-11,13H2,1H3/p+1/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5087 kcal/mol

Physical Properties
Molecular Weight: 380.42 g/mol	logS: -4.96771	SlogP: 2.2401	Reactive groups: 1

Topological Properties
Globularity: 0.0612685	Sterimol/B1: 3.465	Sterimol/B2: 3.5969	Sterimol/B3: 5.15259
Sterimol/B4: 7.63526	Sterimol/L: 17.5835

Surface and Volume Properties
Accessible surface: 653.75	Positive charged surface: 459.932	Negative charged surface: 193.818	Volume: 363.75
Hydrophobic surface: 508.599	Hydrophilic surface: 145.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02043986
IFLAB-ZINC04339757