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CHEMBRIDGE-ZINC04884496

MMsINC code: MMs00808625

Type: Ionized
Formula: C₂₄H₂₇N₂O₅+

SMILES:

O1c2cc(ccc2OC1)C1N(CC[NH+](C)C)C(=O)C(O)=C1C(=O)c1cc(ccc1C)C

InChI:

InChI=1/C24H26N2O5/c1-14-5-6-15(2)17(11-14)22(27)20-21(16-7-8-18-19(12-16)31-13-30-18)26(10-9-25(3)4)24(29)23(20)28/h5-8,11-12,21,28H,9-10,13H2,1-4H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.281 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 423.489 g/mol	logS: -4.63904	SlogP: 1.85044	Reactive groups: 1

Topological Properties
Globularity: 0.167368	Sterimol/B1: 3.96327	Sterimol/B2: 4.58524	Sterimol/B3: 4.74977
Sterimol/B4: 8.25628	Sterimol/L: 15.4255

Surface and Volume Properties
Accessible surface: 659.436	Positive charged surface: 459.937	Negative charged surface: 199.498	Volume: 411.125
Hydrophobic surface: 451.952	Hydrophilic surface: 207.484

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00808621
CHEMBRIDGE-ZINC04884496