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MMsINC code: MMs01498647

Type: Ionized
Formula: C₂₁H₂₃N₂O₅+

SMILES:

O1c2c(ccc(OC)c2)C(=CC1=O)C[NH+](CC(=O)Nc1ccc(OC)cc1)C

InChI:

InChI=1/C21H22N2O5/c1-23(13-20(24)22-15-4-6-16(26-2)7-5-15)12-14-10-21(25)28-19-11-17(27-3)8-9-18(14)19/h4-11H,12-13H2,1-3H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5462 kcal/mol

Physical Properties
Molecular Weight: 383.424 g/mol	logS: -4.75128	SlogP: 1.1596	Reactive groups: 0

Topological Properties
Globularity: 0.0491946	Sterimol/B1: 3.47878	Sterimol/B2: 3.89741	Sterimol/B3: 4.44418
Sterimol/B4: 7.02706	Sterimol/L: 21.738

Surface and Volume Properties
Accessible surface: 675.958	Positive charged surface: 477.472	Negative charged surface: 198.486	Volume: 372.625
Hydrophobic surface: 523.788	Hydrophilic surface: 152.17

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01498646
ENAMINE-ZINC03541579