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MMsINC code: MMs03723423

Type: Tautomer
Formula: C₁₉H₁₈N₂O₅

SMILES:

Oc1ccc([N+](=O)[O-])cc1C1C2C(=NC3=C1C(=O)CCC3)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/h7-9,17-18,22H,1-6H2/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.196 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -3.52675	SlogP: 3.2149	Reactive groups: 1

Topological Properties
Globularity: 0.220821	Sterimol/B1: 3.11308	Sterimol/B2: 3.20177	Sterimol/B3: 5.00532
Sterimol/B4: 8.22073	Sterimol/L: 13.1023

Surface and Volume Properties
Accessible surface: 524.68	Positive charged surface: 318.987	Negative charged surface: 205.693	Volume: 307.125
Hydrophobic surface: 383.77	Hydrophilic surface: 140.91

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs03723422
PUBCHEM-ZINC06423776