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MMsINC code: MMs00781797

Type: Ionized
Formula: C₂₀H₂₁ClFN₂O₃+

SMILES:

Clc1cccc(F)c1CC(=O)N1CC[NH+](CC1)Cc1cc2OCOc2cc1

InChI:

InChI=1/C20H20ClFN2O3/c21-16-2-1-3-17(22)15(16)11-20(25)24-8-6-23(7-9-24)12-14-4-5-18-19(10-14)27-13-26-18/h1-5,10H,6-9,11-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6146 kcal/mol

Physical Properties
Molecular Weight: 391.85 g/mol	logS: -4.2611	SlogP: 1.94397	Reactive groups: 0

Topological Properties
Globularity: 0.0775513	Sterimol/B1: 3.98699	Sterimol/B2: 4.10523	Sterimol/B3: 4.42092
Sterimol/B4: 5.1682	Sterimol/L: 19.6745

Surface and Volume Properties
Accessible surface: 635.669	Positive charged surface: 397.793	Negative charged surface: 237.875	Volume: 356.5
Hydrophobic surface: 536.834	Hydrophilic surface: 98.835

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

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Parent related molecule:

MMs00781796
CHEMBRIDGE-ZINC04740455