MMsINC Database Search


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MMsINC code: MMs00281409

Type: Neutral
Formula: C₁₆H₁₆ClN₂O₂+

SMILES:

Clc1ccc(cc1)C(=O)C([n+]1ccc(NC(=O)C)cc1)C

InChI:

InChI=1/C16H15ClN2O2/c1-11(16(21)13-3-5-14(17)6-4-13)19-9-7-15(8-10-19)18-12(2)20/h3-11H,1-2H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1854 kcal/mol

Physical Properties
Molecular Weight: 303.769 g/mol	logS: -3.36656	SlogP: 3.1253	Reactive groups: 0

Topological Properties
Globularity: 0.0804426	Sterimol/B1: 2.07211	Sterimol/B2: 2.73103	Sterimol/B3: 4.83083
Sterimol/B4: 5.89727	Sterimol/L: 18.3183

Surface and Volume Properties
Accessible surface: 543.884	Positive charged surface: 295.895	Negative charged surface: 247.99	Volume: 284.625
Hydrophobic surface: 428.235	Hydrophilic surface: 115.649

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.