MMsINC Database Search


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MMsINC code: MMs00470861

Type: Ionized
Formula: C₁₉H₂₃ClNO₂+

SMILES:

Clc1ccc(cc1)C(O)C(C[NH+]1CCOCC1)c1ccccc1

InChI:

InChI=1/C19H22ClNO2/c20-17-8-6-16(7-9-17)19(22)18(15-4-2-1-3-5-15)14-21-10-12-23-13-11-21/h1-9,18-19,22H,10-14H2/p+1/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6656 kcal/mol

Physical Properties
Molecular Weight: 332.851 g/mol	logS: -3.7591	SlogP: 2.1678	Reactive groups: 0

Topological Properties
Globularity: 0.189837	Sterimol/B1: 2.55766	Sterimol/B2: 3.87782	Sterimol/B3: 4.01722
Sterimol/B4: 7.95431	Sterimol/L: 15.9959

Surface and Volume Properties
Accessible surface: 572.394	Positive charged surface: 374.935	Negative charged surface: 197.459	Volume: 331.875
Hydrophobic surface: 508.959	Hydrophilic surface: 63.435

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00470860
AURORAFEINCHEMIE-ZINC04772890