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MMsINC code: MMs01902369

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

OC(=O)CC(Cc1cc(ccc1)C)C(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H18N2O5/c1-12-3-2-4-13(9-12)10-14(11-17(21)22)18(23)19-15-5-7-16(8-6-15)20(24)25/h2-9,14H,10-11H2,1H3,(H,19,23)(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0673 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -4.31473	SlogP: 3.17529	Reactive groups: 0

Topological Properties
Globularity: 0.0518331	Sterimol/B1: 2.1598	Sterimol/B2: 2.78822	Sterimol/B3: 3.85106
Sterimol/B4: 7.8502	Sterimol/L: 18.0126

Surface and Volume Properties
Accessible surface: 579.095	Positive charged surface: 296.472	Negative charged surface: 282.623	Volume: 311.875
Hydrophobic surface: 397.656	Hydrophilic surface: 181.439

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01902370
IBS-ZINC04860571