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IFLAB-ZINC04339793

MMsINC code: MMs02044021

Type: Ionized
Formula: C₂₃H₂₇N₂O₄+

SMILES:

O\1c2c(ccc(O)c2C[NH+]2CCN(CC2)C)C(=O)/C/1=C/c1ccccc1OCC

InChI:

InChI=1/C23H26N2O4/c1-3-28-20-7-5-4-6-16(20)14-21-22(27)17-8-9-19(26)18(23(17)29-21)15-25-12-10-24(2)11-13-25/h4-9,14,26H,3,10-13,15H2,1-2H3/p+1/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.479 g/mol	logS: -4.45792	SlogP: 2.0038	Reactive groups: 1

Topological Properties
Globularity: 0.164926	Sterimol/B1: 2.27986	Sterimol/B2: 6.20937	Sterimol/B3: 6.8485
Sterimol/B4: 7.36693	Sterimol/L: 15.153

Surface and Volume Properties
Accessible surface: 695.332	Positive charged surface: 519.954	Negative charged surface: 175.378	Volume: 390.875
Hydrophobic surface: 568.95	Hydrophilic surface: 126.382

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:

MMs02044020
IFLAB-ZINC04339793