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MMsINC code: MMs01942383

Type: Ionized
Formula: C₂₁H₂₃N₂O₅+

SMILES:

O1c2c(ccc(O)c2O)C(=CC1=O)C[NH+]1CCN(CC1)c1ccccc1OC

InChI:

InChI=1/C21H22N2O5/c1-27-18-5-3-2-4-16(18)23-10-8-22(9-11-23)13-14-12-19(25)28-21-15(14)6-7-17(24)20(21)26/h2-7,12,24,26H,8-11,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.479 kcal/mol

Physical Properties
Molecular Weight: 383.424 g/mol	logS: -3.85116	SlogP: 0.8139	Reactive groups: 0

Topological Properties
Globularity: 0.0584869	Sterimol/B1: 2.9973	Sterimol/B2: 3.27448	Sterimol/B3: 3.80594
Sterimol/B4: 7.473	Sterimol/L: 17.9217

Surface and Volume Properties
Accessible surface: 626.913	Positive charged surface: 441.79	Negative charged surface: 185.123	Volume: 364
Hydrophobic surface: 451.92	Hydrophilic surface: 174.993

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01942382
IBS-ZINC05347208