MMsINC Database Search


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MMsINC code: MMs00797185

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C(C(=O)Nc1ccc([N+](=O)[O-])cc1C)C)c1cc(ccc1)C

InChI:

InChI=1/C17H18N2O4/c1-11-5-4-6-15(9-11)23-13(3)17(20)18-16-8-7-14(19(21)22)10-12(16)2/h4-10,13H,1-3H3,(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.316 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -5.18352	SlogP: 3.61764	Reactive groups: 0

Topological Properties
Globularity: 0.0621716	Sterimol/B1: 2.55661	Sterimol/B2: 2.56478	Sterimol/B3: 4.86446
Sterimol/B4: 6.53898	Sterimol/L: 17.3585

Surface and Volume Properties
Accessible surface: 576.359	Positive charged surface: 292.769	Negative charged surface: 283.59	Volume: 296.625
Hydrophobic surface: 441.471	Hydrophilic surface: 134.888

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.