MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

CHEMBRIDGE-ZINC01165621

MMsINC code: MMs00677723

Type: Ionized
Formula: C₂₂H₂₃ClFN₂O₃+

SMILES:

Clc1ccc(cc1)C(=O)C1C(N(CCC[NH+](C)C)C(=O)C1=O)c1ccc(F)cc1

InChI:

InChI=1/C22H22ClFN2O3/c1-25(2)12-3-13-26-19(14-6-10-17(24)11-7-14)18(21(28)22(26)29)20(27)15-4-8-16(23)9-5-15/h4-11,18-19H,3,12-13H2,1-2H3/p+1/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9645 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 417.888 g/mol	logS: -4.86548	SlogP: 2.0607	Reactive groups: 0

Topological Properties
Globularity: 0.0839572	Sterimol/B1: 2.68546	Sterimol/B2: 3.91378	Sterimol/B3: 4.19311
Sterimol/B4: 8.23851	Sterimol/L: 19.6654

Surface and Volume Properties
Accessible surface: 670.388	Positive charged surface: 383.257	Negative charged surface: 287.131	Volume: 389.125
Hydrophobic surface: 519.938	Hydrophilic surface: 150.45

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00677718
CHEMBRIDGE-ZINC01165621