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MMsINC code: MMs03723422

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

Oc1ccc([N+](=O)[O-])cc1C1C2C(=NC=3C1C(=O)CCC=3)CCCC2=O

InChI:

InChI=1/C19H18N2O5/c22-14-8-7-10(21(25)26)9-11(14)17-18-12(3-1-5-15(18)23)20-13-4-2-6-16(24)19(13)17/h3,7-9,17-19,22H,1-2,4-6H2/t17-,18+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.787 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -3.07187	SlogP: 3.0708	Reactive groups: 0

Topological Properties
Globularity: 0.447276	Sterimol/B1: 2.34849	Sterimol/B2: 4.5858	Sterimol/B3: 5.22022
Sterimol/B4: 7.50469	Sterimol/L: 11.8634

Surface and Volume Properties
Accessible surface: 500.724	Positive charged surface: 293.312	Negative charged surface: 207.412	Volume: 310.25
Hydrophobic surface: 328.802	Hydrophilic surface: 171.922

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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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Ions/Tautomers related molecules

MMs03723423
PUBCHEM-ZINC06423776