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MMsINC code: MMs00411913

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

OC(=O)C(C(C)c1ccccc1)CC(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H18N2O5/c1-12(13-5-3-2-4-6-13)16(18(22)23)11-17(21)19-14-7-9-15(10-8-14)20(24)25/h2-10,12,16H,11H2,1H3,(H,19,21)(H,22,23)/t12-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.166 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -4.35603	SlogP: 3.4279	Reactive groups: 0

Topological Properties
Globularity: 0.0706452	Sterimol/B1: 2.19817	Sterimol/B2: 2.22928	Sterimol/B3: 5.63898
Sterimol/B4: 6.06942	Sterimol/L: 18.1764

Surface and Volume Properties
Accessible surface: 581.164	Positive charged surface: 315.388	Negative charged surface: 265.776	Volume: 312
Hydrophobic surface: 385.471	Hydrophilic surface: 195.693

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs00411914
ASINEX-ZINC04952672