MMsINC Database Search


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MMsINC code: MMs00447559

Type: Ionized
Formula: C₁₇H₁₇N₂O₃-

SMILES:

O=C([O-])C(NC(=O)Nc1ccccc1C)Cc1ccccc1

InChI:

InChI=1/C17H18N2O3/c1-12-7-5-6-10-14(12)18-17(22)19-15(16(20)21)11-13-8-3-2-4-9-13/h2-10,15H,11H2,1H3,(H,20,21)(H2,18,19,22)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5072 kcal/mol

Physical Properties
Molecular Weight: 297.334 g/mol	logS: -3.67432	SlogP: 1.47769	Reactive groups: 0

Topological Properties
Globularity: 0.122744	Sterimol/B1: 3.06876	Sterimol/B2: 3.99045	Sterimol/B3: 4.21844
Sterimol/B4: 7.59183	Sterimol/L: 12.9245

Surface and Volume Properties
Accessible surface: 540.388	Positive charged surface: 300.762	Negative charged surface: 239.626	Volume: 290.5
Hydrophobic surface: 426.232	Hydrophilic surface: 114.156

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00447558
AURORAFEINCHEMIE-ZINC00543330