MMsINC Database Search


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MMsINC code: MMs02324582

Type: Ionized
Formula: C₂₀H₂₃ClNO+

SMILES:

Clc1ccc(cc1)\C=C\C[NH+]1CCC(O)(CC1)c1ccccc1

InChI:

InChI=1/C20H22ClNO/c21-19-10-8-17(9-11-19)5-4-14-22-15-12-20(23,13-16-22)18-6-2-1-3-7-18/h1-11,23H,12-16H2/p+1/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1395 kcal/mol

Physical Properties
Molecular Weight: 328.863 g/mol	logS: -4.58979	SlogP: 3.2312	Reactive groups: 0

Topological Properties
Globularity: 0.0494564	Sterimol/B1: 2.25169	Sterimol/B2: 3.31704	Sterimol/B3: 4.48575
Sterimol/B4: 5.87428	Sterimol/L: 19.3203

Surface and Volume Properties
Accessible surface: 611.223	Positive charged surface: 364.241	Negative charged surface: 246.982	Volume: 335.5
Hydrophobic surface: 551.238	Hydrophilic surface: 59.985

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

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:

MMs02324581
NCID-ZINC01692981